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3DMET: B04895
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| Entry |
B04895 |
| Name |
Tropinone; 3-Tropanone |
| Formula |
C8H13NO |
| Weight |
139.1 |
| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(=O)[OH-] |
| InChI |
1/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18-19,21H,1-3H2,(H,12,17)/q-1/t4-,5+,7+,8+,9+,11-/m0/s1 |
| CASRN® |
532-24-1 |
| COMPOUND |
C00783 |
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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 |
324.262
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| LogP(o/w) |
-3.707
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| SlogP |
-6.2341
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| LogS |
0.64663
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| SMR |
6.35695
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| TPSA (A2) |
199.84
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| Number of rings |
1
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| Number of atoms |
40
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| Chiral atoms |
6
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| H-bond acceptor |
8
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| H-bond donor |
7
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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 |
22
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| Number of bonds |
40
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| Single bonds |
38
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| Rotatable single bonds |
6
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
268.75
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| ASA (A2) |
514.849
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| VSA (A2) |
319.34
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| Density |
1.21031
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| Diameter |
9
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| Dipole (debye) |
0
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| Globularity |
0.136571
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| Potential energy (kcal/mol) |
111.939
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| angle bend energy |
17.1381
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| electrostatic energy |
35.5578
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| non-bond energy |
60.9493
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| out-of-plane energy |
0.0751856
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| solvation energy |
-152.186
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| bond stretch-bend energy |
0.0874114
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| torsion energy |
20.1273
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| Van del Waals energy |
25.3916
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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 |
Undefined chiral atoms
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