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3DMET: B01578
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| Entry |
B01578 |
| Name |
4-Hydroxyaniline; 4-Aminophenol; p-Aminophenol; 4-Aminobenzenol |
| Formula |
C6H7NO |
| Weight |
109.053 |
| Canonical SMILES |
Nc1ccc(O)cc1 |
| InChI |
1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 |
| CASRN® |
123-30-8 |
| COMPOUND |
C02372 |
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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 |
109.128
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| LogP(o/w) |
0.926
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| SlogP |
0.9744
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| LogS |
-0.74381
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| SMR |
3.25192
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| TPSA (A2) |
46.25
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| Number of rings |
1
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| Number of atoms |
15
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
2
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
8
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| Number of bonds |
15
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| Single bonds |
9
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| Rotatable single bonds |
0
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
111.25
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| ASA (A2) |
275.806
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| VSA (A2) |
135.767
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| Density |
0.980926
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
1.1648e-08
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| Potential energy (kcal/mol) |
17.8273
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| angle bend energy |
4.85706
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| electrostatic energy |
-9.95462
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| non-bond energy |
4.70429
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| out-of-plane energy |
5.07486e-05
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| solvation energy |
-12.7561
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| bond stretch-bend energy |
-0.595675
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| torsion energy |
7.54004
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| Van del Waals energy |
14.6589
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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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