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3DMET: B00135
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| Entry |
B00135 |
| Name |
Cyclohexylamine; Cyclohexanamine |
| Formula |
C6H13N |
| Weight |
99.1048 |
| Canonical SMILES |
[NH3+]C1CCCCC1 |
| InChI |
1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 |
| CASRN® |
108-91-8 |
| COMPOUND |
C00571 |
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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 |
100.185
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| LogP(o/w) |
1.353
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| SlogP |
0.561
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| LogS |
-0.72865
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| SMR |
2.97611
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| TPSA (A2) |
27.64
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| Number of rings |
1
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| Number of atoms |
21
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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 |
0
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
7
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| Number of bonds |
21
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| Single bonds |
21
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| Rotatable single bonds |
0
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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) |
117.875
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| ASA (A2) |
293.024
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| VSA (A2) |
147.068
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| Density |
0.841374
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.20922
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| Potential energy (kcal/mol) |
6.13517
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| angle bend energy |
1.24063
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| electrostatic energy |
0
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| non-bond energy |
6.95387
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| out-of-plane energy |
0
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| solvation energy |
-72.5742
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| bond stretch-bend energy |
-0.212874
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| torsion energy |
-7.62399
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| Van del Waals energy |
6.95387
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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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