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3DMET: B01176
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| Entry |
B01176 |
| Name |
Propanoate; Propionate; Propanoic acid; Propionic acid |
| Formula |
C3H6O2 |
| Weight |
74.0368 |
| Canonical SMILES |
CCC(=O)[OH-] |
| InChI |
1/C3H6O2/c1-2-3(4)5/h4H,2H2,1H3/q-1 |
| CASRN® |
79-09-4 |
| COMPOUND |
C00163 |
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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 |
73.071
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| LogP(o/w) |
0.517
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| SlogP |
-0.8537
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| LogS |
-0.05596
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| SMR |
1.5298
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| TPSA (A2) |
40.13
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| Number of rings |
0
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| Number of atoms |
10
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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 |
5
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| Number of bonds |
9
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| Single bonds |
8
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| Rotatable single bonds |
1
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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) |
74.375
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| ASA (A2) |
230.21
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| VSA (A2) |
100.952
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| Density |
0.99602
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0.113261
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| Potential energy (kcal/mol) |
-26.6837
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| angle bend energy |
6.4236
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| electrostatic energy |
-36.4762
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| non-bond energy |
-33.8965
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| out-of-plane energy |
0
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| solvation energy |
-114.442
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| bond stretch-bend energy |
-1.58674
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| torsion energy |
-3.5165
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| Van del Waals energy |
2.57968
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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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