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3DMET: B01104
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| Entry |
B01104 |
| Name |
2,2',3-Trihydroxydiphenylether |
| Formula |
C12H10O4 |
| Weight |
218.0579 |
| Canonical SMILES |
Oc1cccc(Oc2ccccc2O)c1O |
| InChI |
1/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H |
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2D and 3D structures/descriptors
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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 |
218.2079945
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| LogP(o/w) |
2.586
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| SlogP |
2.5957
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| LogS |
-2.08174
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| SMR |
5.79524
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| TPSA (A2) |
69.92
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| Number of rings |
2
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| Number of atoms |
26
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| Chiral atoms |
0
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| H-bond acceptor |
3
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| H-bond donor |
3
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
12
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| Heavy atoms |
16
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| Number of bonds |
27
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| Single bonds |
15
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| Rotatable single bonds |
2
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
199.5
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| ASA (A2) |
401.6956998
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| VSA (A2) |
225.4005918
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| Density |
1.09377441
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| Diameter |
8
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| Dipole (debye) |
1.214386458
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| Globularity |
0.1044259298
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| Potential energy (kcal/mol) |
49.50575884
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| angle bend energy |
5.527863549
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| electrostatic energy |
-9.047214361
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| non-bond energy |
23.88789244
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| out-of-plane energy |
0.0006821727117
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| solvation energy |
-10.20952588
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| bond stretch-bend energy |
2.485679897
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| torsion energy |
13.18833053
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| Van del Waals energy |
32.9351068
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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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| judged as |
Completely same chiraliry
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