3DMET: B04895

Universal description

 
Entry B04895
Name tropinone; 3-tropanone
Formula C8H13NO
Weight 139.196
Canonical SMILES CN1[C@@H]2CC[C@@H]1CC(=O)C2
InChI 1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
KEGG C00783
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 139.198
LogP(o/w) 0.32
SlogP 0.8121
LogS -0.28484
SMR 3.8814
TPSA (A2) 20.31
Number of rings 2
Number of atoms 23
   Chiral atoms 2
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 24
   Single bonds 23
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 147
ASA (A2) 320.384
VSA (A2) 165.727
Density 0.946925
Diameter 5
Dipole (debye) 1.11055
Globularity 0.55818
Potential energy (kcal/mol) 116.421
   angle bend energy 74.9194
   electrostatic energy -5.9071
   non-bond energy 29.2725
   out-of-plane energy 0.0692068
   solvation energy -7.40819
   bond stretch-bend energy -0.929389
   torsion energy 1.32032
   Van del Waals energy 35.1796