3DMET: B04325

Universal description

 
Entry B04325
Name (+)-(S)-carvone; carvol; (+)-carvone; carvone
Formula C10H14O
Weight 150.22
Canonical SMILES CC(=C)[C@H]1CC=C(C)C(=O)C1
InChI 1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
KEGG C11383
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 150.221
LogP(o/w) 1.008
SlogP 2.4879
LogS -1.8808
SMR 4.6302
TPSA (A2) 17.07
Number of rings 1
Number of atoms 25
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 25
   Single bonds 22
   Rotatable single bonds 1
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 169.875
ASA (A2) 361.855
VSA (A2) 197.968
Density 0.884303
Diameter 6
Dipole (debye) 0.812329
Globularity 0.0933371
Potential energy (kcal/mol) 16.8971
   angle bend energy 3.94303
   electrostatic energy 4.3729
   non-bond energy 21.5447
   out-of-plane energy 0.0729807
   solvation energy -5.25217
   bond stretch-bend energy 0.0663872
   torsion energy -10.9023
   Van del Waals energy 17.1718