 |
3DMET: B01499
|
 |
|
|
|
| |
| Entry |
B01499 |
| Name |
(-)-Carvone; (4R)-Carvone |
| Formula |
C10H14O |
| Weight |
150.105 |
| Canonical SMILES |
OC[C@H]1O[C@@H](O)C[C@@H]1O |
| InChI |
1/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1 |
| CASRN® |
6485-40-1 |
| COMPOUND |
C01767 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
134.131
|
| LogP(o/w) |
-1.344
|
| SlogP |
-1.5531
|
| LogS |
0.6431
|
| SMR |
2.85894
|
| TPSA (A2) |
69.92
|
| Number of rings |
1
|
| Number of atoms |
19
|
| Chiral atoms |
3
|
| H-bond acceptor |
4
|
| H-bond donor |
3
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
9
|
| Number of bonds |
19
|
| Single bonds |
19
|
| Rotatable single bonds |
1
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
119.875
|
| ASA (A2) |
299.081
|
| VSA (A2) |
151.304
|
| Density |
1.11892
|
| Diameter |
5
|
| Dipole (debye) |
0
|
| Globularity |
0.136192
|
| Potential energy (kcal/mol) |
25.8526
|
| angle bend energy |
8.09412
|
| electrostatic energy |
-2.37413
|
| non-bond energy |
1.90992
|
| out-of-plane energy |
0
|
| solvation energy |
-14.1944
|
| bond stretch-bend energy |
0.0747868
|
| torsion energy |
12.499
|
| Van del Waals energy |
4.28405
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|