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3DMET: B02180
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| Entry |
B02180 |
| Name |
Pilocarpine |
| Formula |
C11H16N2O2 |
| Weight |
208.121 |
| Canonical SMILES |
CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |
| InChI |
1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 |
| CASRN® |
92-13-7 |
| COMPOUND |
C07474 |
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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 |
208.261
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| LogP(o/w) |
0.856
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| SlogP |
1.52097
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| LogS |
-1.30331
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| SMR |
5.5423
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| TPSA (A2) |
44.12
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| Number of rings |
2
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| Number of atoms |
31
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| Chiral atoms |
2
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| H-bond acceptor |
2
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| H-bond donor |
0
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
5
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| Heavy atoms |
15
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| Number of bonds |
32
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| Single bonds |
26
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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 |
5
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| Volume (A3) |
209.5
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| ASA (A2) |
417.227
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| VSA (A2) |
244.12
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| Density |
0.994086
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.148844
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| Potential energy (kcal/mol) |
12.2688
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| angle bend energy |
7.02778
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| electrostatic energy |
-4.68774
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| non-bond energy |
6.56052
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| out-of-plane energy |
0.00922196
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| solvation energy |
-16.4918
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| bond stretch-bend energy |
0.130125
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| torsion energy |
-2.48514
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| Van del Waals energy |
11.2483
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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