3DMET: B00311

Universal description

 
Entry B00311
Name ricinine
Formula C8H8N2O2
Weight 164.163
Canonical SMILES COc1ccn(C)c(=O)c1C#N
InChI 1/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
KEGG C01526
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 164.164
LogP(o/w) -0.364
SlogP 0.396184
LogS -1.05772
SMR 4.1558
TPSA (A2) 53.33
Number of rings 1
Number of atoms 20
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 20
   Single bonds 16
   Rotatable single bonds 1
   Double bonds 3
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 156.375
ASA (A2) 345.811
VSA (A2) 181.847
Density 1.04981
Diameter 6
Dipole (debye) 1.30878
Globularity 0.0253684
Potential energy (kcal/mol) 21.1422
   angle bend energy 12.5168
   electrostatic energy -12.2733
   non-bond energy 9.53291
   out-of-plane energy 0.000390596
   solvation energy -10.1359
   bond stretch-bend energy 0.244702
   torsion energy -2.55246
   Van del Waals energy 21.8063