3DMET: B04903

Universal description

 
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
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 180.18
LogP(o/w) -3.154
SlogP -3.9718
LogS 1.38044
SMR 3.66553
TPSA (A2) 117.79
Number of rings 1
Number of atoms 26
   Chiral atoms 5
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 26
   Single bonds 26
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 155.5
ASA (A2) 356.607
VSA (A2) 193.297
Density 1.15223
Diameter 6
Dipole (debye) 0
Globularity 0.208835
Potential energy (kcal/mol) 45.6849
   angle bend energy 7.03506
   electrostatic energy 10.1165
   non-bond energy 22.196
   out-of-plane energy 0
   solvation energy -81.3645
   bond stretch-bend energy 0.932864
   torsion energy 8.22111
   Van del Waals energy 12.0796

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms