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3DMET: B00379
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| Entry |
B00379 |
| Name |
Acetylcholine; O-Acetylcholine |
| Formula |
C7H16NO2 |
| Weight |
146.118 |
| Canonical SMILES |
CC(=O)OCC[N+](C)(C)C |
| InChI |
1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 |
| CASRN® |
51-84-3 |
| COMPOUND |
C01996 |
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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 |
146.21
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| LogP(o/w) |
-0.259
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| SlogP |
0.2557
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| LogS |
0.22642
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| SMR |
3.95324
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| TPSA (A2) |
26.3
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| Number of rings |
0
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| Number of atoms |
26
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
0
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| Acidic atoms |
0
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
10
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| Number of bonds |
25
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| Single bonds |
24
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| Rotatable single bonds |
3
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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) |
163.125
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| ASA (A2) |
372.322
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| VSA (A2) |
199.556
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| Density |
0.896307
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.131027
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| Potential energy (kcal/mol) |
32.1062
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| angle bend energy |
12.9604
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| electrostatic energy |
1.90229
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| non-bond energy |
18.3192
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| out-of-plane energy |
0
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| solvation energy |
-64.5395
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| bond stretch-bend energy |
0.645593
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| torsion energy |
-1.51609
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| Van del Waals energy |
16.4169
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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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