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3DMET: B00819
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| Entry |
B00819 |
| Name |
4,6-Dihydroxyquinoline; Quinoline-4,6-diol |
| Formula |
C9H7NO2 |
| Weight |
161.0477 |
| Canonical SMILES |
Oc1ccc2nccc(O)c2c1 |
| InChI |
1/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12) |
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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 |
161.1599963
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| LogP(o/w) |
1.527
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| SlogP |
1.646
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| LogS |
-1.24952
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| SMR |
4.50726
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| TPSA (A2) |
53.35
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| Number of rings |
2
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| Number of atoms |
19
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| Chiral atoms |
0
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| H-bond acceptor |
3
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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 |
10
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| Heavy atoms |
12
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| Number of bonds |
20
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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 |
11
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| Volume (A3) |
150.375
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| ASA (A2) |
334.9479684
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| VSA (A2) |
171.3567175
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| Density |
1.071720674
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| Diameter |
6
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| Dipole (debye) |
0.2944591499
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| Globularity |
0
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| Potential energy (kcal/mol) |
31.17280398
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| angle bend energy |
6.622717223
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| electrostatic energy |
-7.713836327
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| non-bond energy |
19.35538386
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| out-of-plane energy |
0
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| solvation energy |
-16.80629827
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| bond stretch-bend energy |
1.854796613
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| torsion energy |
-4.572016482e-14
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| Van del Waals energy |
27.06922018
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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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