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3DMET: B01253
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| Entry |
B01253 |
| Name |
Ethanol; Ethyl alcohol; Methylcarbinol; Dehydrated ethanol |
| Formula |
C2H6O |
| Weight |
46.0419 |
| Canonical SMILES |
CCO |
| InChI |
1/C2H6O/c1-2-3/h3H,2H2,1H3 |
| CASRN® |
64-17-5 |
| COMPOUND |
C00469 |
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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 |
46.069
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| LogP(o/w) |
-0.063
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| SlogP |
-0.0014
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| LogS |
0.28479
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| SMR |
1.27598
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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 |
3
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| Number of bonds |
8
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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 |
0
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| Volume (A3) |
57
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| ASA (A2) |
200.295
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| VSA (A2) |
80.3304
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| Density |
0.808228
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| Diameter |
2
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| Dipole (debye) |
0
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| Globularity |
0.220186
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| Potential energy (kcal/mol) |
0.101836
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| angle bend energy |
0.898766
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| electrostatic energy |
1.06581e-14
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| non-bond energy |
0.446052
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| out-of-plane energy |
0
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| solvation energy |
-5.09583
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| bond stretch-bend energy |
0.0386792
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| torsion energy |
-2.21998
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| Van del Waals energy |
0.446052
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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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