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3DMET: B04903
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| Entry |
B04903 |
| Name |
(-)-Camphor |
| Formula |
C10H16O |
| Weight |
152.12 |
| Canonical SMILES |
[NH3+][C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O |
| InChI |
1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6-/m1/s1 |
| CASRN® |
464-48-2 |
| COMPOUND |
C00809 |
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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 |
180.18
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| LogP(o/w) |
-3.154
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| SlogP |
-3.9718
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| LogS |
1.38044
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| SMR |
3.66553
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| TPSA (A2) |
117.79
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| Number of rings |
1
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| Number of atoms |
26
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| Chiral atoms |
5
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| H-bond acceptor |
5
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| H-bond donor |
4
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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 |
12
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| Number of bonds |
26
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| Single bonds |
26
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| Rotatable single bonds |
1
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
155.5
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| ASA (A2) |
356.607
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| VSA (A2) |
193.297
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| Density |
1.15223
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.208835
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| Potential energy (kcal/mol) |
45.6849
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| angle bend energy |
7.03506
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| electrostatic energy |
10.1165
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| non-bond energy |
22.196
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| out-of-plane energy |
0
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| solvation energy |
-81.3645
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| bond stretch-bend energy |
0.932864
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| torsion energy |
8.22111
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| Van del Waals energy |
12.0796
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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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