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3DMET: B01042
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| Entry |
B01042 |
| Name |
2-Chloroethanol; Ethylene chlorohydrin; Glycol chlorohydrin |
| Formula |
C2H5ClO |
| Weight |
80.0029 |
| Canonical SMILES |
OCCCl |
| InChI |
1/C2H5ClO/c3-1-2-4/h4H,1-2H2 |
| CASRN® |
107-07-3 |
| COMPOUND |
C06753 |
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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 |
80.514
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| LogP(o/w) |
0.15
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| SlogP |
0.2175
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| LogS |
-0.15328
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| SMR |
1.78058
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| TPSA (A2) |
20.23
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| Number of rings |
0
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| Number of atoms |
9
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
4
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| Number of bonds |
8
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| Single bonds |
8
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| Rotatable single bonds |
1
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
71.875
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| ASA (A2) |
226.055
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| VSA (A2) |
97.0873
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| Density |
1.12019
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0.195252
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| Potential energy (kcal/mol) |
6.54361
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| angle bend energy |
0.992385
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| electrostatic energy |
3.90374
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| non-bond energy |
5.0563
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| out-of-plane energy |
0
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| solvation energy |
-5.96847
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| bond stretch-bend energy |
0.0759522
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| torsion energy |
-0.460861
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| Van del Waals energy |
1.15256
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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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