3DMET: B04895

Universal description

 
Entry B04895
Name Tropinone; 3-Tropanone
Formula C8H13NO
Weight 139.1
Canonical SMILES CN1C2CCC1CC(=O)C2
InChI 1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
CASRN® 532-24-1
COMPOUND C00783
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

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) 146.625
ASA (A2) 321.583
VSA (A2) 168.074
Density 0.949347
Diameter 5
Dipole (debye) 0.812657
Globularity 0.527718
Potential energy (kcal/mol) 17.0991
   angle bend energy 6.5031
   electrostatic energy -5.70545
   non-bond energy 8.68017
   out-of-plane energy 0.000536621
   solvation energy -6.03922
   bond stretch-bend energy 0.193032
   torsion energy -2.14986
   Van del Waals energy 14.3856

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms