3DMET: B04903

Universal description

 
Entry B04903
Name (-)-Camphor
Formula C10H16O
Weight 152.12
Canonical SMILES CC1(C)C2CCC1(C)C(=O)C2
InChI 1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
CASRN® 464-48-2
COMPOUND C00809
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 152.237
LogP(o/w) 1.9
SlogP 2.4017
LogS -2.08527
SMR 4.4236
TPSA (A2) 17.07
Number of rings 2
Number of atoms 27
   Chiral atoms 2
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 28
   Single bonds 27
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 168.375
ASA (A2) 338.749
VSA (A2) 191.107
Density 0.904154
Diameter 4
Dipole (debye) 0.798297
Globularity 0.812752
Potential energy (kcal/mol) 48.0952
   angle bend energy 21.6962
   electrostatic energy -3.55271e-15
   non-bond energy 16.1531
   out-of-plane energy 0.0205359
   solvation energy -4.39295
   bond stretch-bend energy -0.781473
   torsion energy 4.57608
   Van del Waals energy 16.1531

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms