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3DMET: B01375
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| Entry |
B01375 |
| Name |
3,5-Diiodo-L-tyrosine; 3,5-Diiodotyrosine; L-Diiodotyrosine |
| Formula |
C9H9I2NO3 |
| Weight |
432.867 |
| Canonical SMILES |
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| InChI |
1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 |
| CASRN® |
300-39-0 |
| COMPOUND |
C01060 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
342.297
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| LogP(o/w) |
-4.848
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| SlogP |
-5.3972
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| LogS |
1.54272
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| SMR |
6.86194
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| TPSA (A2) |
189.53
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| Number of rings |
2
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| Number of atoms |
45
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| Chiral atoms |
10
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| H-bond acceptor |
11
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| H-bond donor |
8
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
23
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| Number of bonds |
46
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| Single bonds |
46
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| Rotatable single bonds |
4
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
284.75
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| ASA (A2) |
531.117
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| VSA (A2) |
337.168
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| Density |
1.2021
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| Diameter |
10
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| Dipole (debye) |
0
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| Globularity |
0.159217
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| Potential energy (kcal/mol) |
132.78
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| angle bend energy |
20.1143
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| electrostatic energy |
46.1891
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| non-bond energy |
69.3661
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| out-of-plane energy |
0
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| solvation energy |
-31.2743
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| bond stretch-bend energy |
2.74529
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| torsion energy |
29.5564
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| Van del Waals energy |
23.1769
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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