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3DMET: B04536
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| Entry |
B04536 |
| Name |
cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol |
| Formula |
C9H10O4 |
| Weight |
182.0579 |
| Canonical SMILES |
O[C@H]1C=CC=C(/C=C/C(=O)O)[C@H]1O |
| InChI |
1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m0/s1 |
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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 |
182.1749955
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| LogP(o/w) |
0.147
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| SlogP |
-0.1548
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| LogS |
-0.85719
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| SMR |
4.60124
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| TPSA (A2) |
77.76
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| Number of rings |
1
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| Number of atoms |
23
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| Chiral atoms |
2
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| H-bond acceptor |
4
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| H-bond donor |
4
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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 |
13
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| Number of bonds |
23
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| Single bonds |
19
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| Rotatable single bonds |
2
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
168
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| ASA (A2) |
374.0326462
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| VSA (A2) |
201.1613611
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| Density |
1.084374974
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| Diameter |
7
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| Dipole (debye) |
0.7740996709
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| Globularity |
0.06022606904
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| Potential energy (kcal/mol) |
29.12403778
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| angle bend energy |
8.844306143
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| electrostatic energy |
-5.306311038
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| non-bond energy |
11.85489556
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| out-of-plane energy |
0.00199340818
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| solvation energy |
-18.28369207
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| bond stretch-bend energy |
0.5118819505
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| torsion energy |
3.512719883
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| Van del Waals energy |
17.1612066
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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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