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3DMET: B01069
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| Entry |
B01069 |
| Name |
5-Chloro-1,2,4-trihydroxybenzene |
| Formula |
C6H5ClO3 |
| Weight |
159.9927 |
| Canonical SMILES |
Oc1cc(O)c(Cl)cc1O |
| InChI |
1/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H |
| CASRN® |
119290-91-4 |
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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 |
160.555996
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| LogP(o/w) |
1.644
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| SlogP |
1.4568
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| LogS |
-1.03332
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| SMR |
3.64464
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| TPSA (A2) |
60.69
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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 |
3
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| H-bond donor |
3
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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 |
10
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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) |
127.875
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| ASA (A2) |
305.701177
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| VSA (A2) |
153.4677528
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| Density |
1.255569862
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| Diameter |
5
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| Dipole (debye) |
0.8231892219
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| Globularity |
0
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| Potential energy (kcal/mol) |
18.29619877
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| angle bend energy |
5.649636582
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| electrostatic energy |
-7.366378737
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| non-bond energy |
7.607068565
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| out-of-plane energy |
0
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| solvation energy |
-13.06638329
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| bond stretch-bend energy |
1.876278719
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| torsion energy |
1.969709456e-14
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| Van del Waals energy |
14.9734473
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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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