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3DMET: B00009
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| Entry |
B00009 |
| Name |
Acetate; Acetic acid; Ethanoic acid; Glacial acetic acid |
| Formula |
C2H4O2 |
| Weight |
60.0211 |
| Canonical SMILES |
CC(=O)[OH-] |
| InChI |
1/C2H4O2/c1-2(3)4/h3H,1H3/q-1 |
| CASRN® |
64-19-7 |
| COMPOUND |
C00033 |
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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 |
-1
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| Weight |
59.044
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| LogP(o/w) |
0.042
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| SlogP |
-1.2438
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| LogS |
0.14581
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| SMR |
1.0681
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| TPSA (A2) |
40.13
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| Number of rings |
0
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| Number of atoms |
7
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
2
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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 |
6
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| Single bonds |
5
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| Rotatable single bonds |
0
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
55.625
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| ASA (A2) |
202.015
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| VSA (A2) |
80.5638
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| Density |
1.07959
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| Diameter |
2
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| Dipole (debye) |
0
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| Globularity |
0.113694
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| Potential energy (kcal/mol) |
-27.4414
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| angle bend energy |
4.83325
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| electrostatic energy |
-36.3668
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| non-bond energy |
-35.5829
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| out-of-plane energy |
0
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| solvation energy |
-113.508
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| bond stretch-bend energy |
-1.59747
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| torsion energy |
-0.318
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| Van del Waals energy |
0.783858
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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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