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3DMET: B00053
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| Entry |
B00053 |
| Name |
Benzoate; Benzoic acid; Benzenecarboxylic acid; Phenylformic acid; Dracylic acid |
| Formula |
C7H6O2 |
| Weight |
122.037 |
| Canonical SMILES |
[OH-]C(=O)c1ccccc1 |
| InChI |
1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5,8H/q-1 |
| CASRN® |
65-85-0 |
| COMPOUND |
C00180 |
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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 |
-1
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| Weight |
121.115
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| LogP(o/w) |
1.704
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| SlogP |
0.0501
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| LogS |
-1.61473
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| SMR |
3.07725
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| TPSA (A2) |
40.13
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| Number of rings |
1
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| Number of atoms |
14
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
9
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| Number of bonds |
14
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| Single bonds |
7
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| Rotatable single bonds |
1
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
119.625
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| ASA (A2) |
290.939
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| VSA (A2) |
141.032
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| Density |
1.02088
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
-6.49482
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| angle bend energy |
4.49762
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| electrostatic energy |
-33.511
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| non-bond energy |
-17.4092
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| out-of-plane energy |
0
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| solvation energy |
-115.692
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| bond stretch-bend energy |
-1.04175
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| torsion energy |
2.79776e-14
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| Van del Waals energy |
16.1019
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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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