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3DMET: B00134
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| Entry |
B00134 |
| Name |
4-Aminobenzoate; ABEE; 4-Aminobenzoic acid; p-Aminobenzoate |
| Formula |
C7H7NO2 |
| Weight |
137.048 |
| Canonical SMILES |
Nc1ccc(cc1)C(=O)[OH-] |
| InChI |
1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9H,8H2/q-1 |
| CASRN® |
150-13-0 |
| COMPOUND |
C00568 |
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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 |
136.13
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| LogP(o/w) |
1.032
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| SlogP |
-0.3677
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| LogS |
-1.33561
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| SMR |
3.51849
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| TPSA (A2) |
66.15
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| Number of rings |
1
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| Number of atoms |
16
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
1
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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 |
10
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| Number of bonds |
16
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| Single bonds |
9
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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) |
129.125
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| ASA (A2) |
311.099
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| VSA (A2) |
156.461
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| Density |
1.06206
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.0038542
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| Potential energy (kcal/mol) |
39.1419
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| angle bend energy |
4.68697
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| electrostatic energy |
-40.9043
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| non-bond energy |
-23.5468
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| out-of-plane energy |
38.2176
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| solvation energy |
-121.457
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| bond stretch-bend energy |
-1.17636
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| torsion energy |
9.99016
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| Van del Waals energy |
17.3575
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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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