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3DMET: B00990
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| Entry |
B00990 |
| Name |
Chlorohydroquinone; 1,4-Dihydroxyl-2-chlorobenzene; Chloroquinol |
| Formula |
C6H5ClO2 |
| Weight |
143.998 |
| Canonical SMILES |
Oc1ccc(O)c(Cl)c1 |
| InChI |
1/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H |
| CASRN® |
615-67-8 |
| COMPOUND |
C06601 |
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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 |
144.557
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| LogP(o/w) |
1.917
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| SlogP |
1.7512
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| LogS |
-1.39527
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| SMR |
3.47816
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| TPSA (A2) |
40.46
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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 |
2
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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 |
9
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| Number of bonds |
14
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| Single bonds |
8
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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) |
120.25
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| ASA (A2) |
296.874
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| VSA (A2) |
145.51
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| Density |
1.20214
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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) |
17.3504
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| angle bend energy |
4.52756
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| electrostatic energy |
-5.14232
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| non-bond energy |
8.71069
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| out-of-plane energy |
0
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| solvation energy |
-9.51151
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| bond stretch-bend energy |
1.34661
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| torsion energy |
2.57573e-14
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| Van del Waals energy |
13.853
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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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