3DMET: B02124

Universal description

 
Entry B02124
Name Clavaminic acid; Clavaminate
Formula C8H10N2O4
Weight 198.064
Canonical SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
InChI 1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
COMPOUND C06660
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 194.194
LogP(o/w) -0.604
SlogP 0.4211
LogS -0.68833
SMR 4.93815
TPSA (A2) 58.44
Number of rings 2
Number of atoms 24
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 5
    Heavy atoms 14
Number of bonds 25
   Single bonds 18
   Rotatable single bonds 0
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 5
Volume (A3) 174.5
ASA (A2) 368.392
VSA (A2) 202.122
Density 1.11286
Diameter 6
Dipole (debye) 0
Globularity 0.0384566
Potential energy (kcal/mol) -12.2752
   angle bend energy 16.7806
   electrostatic energy -55.5026
   non-bond energy -33.1457
   out-of-plane energy 0.0389659
   solvation energy -13.5017
   bond stretch-bend energy -0.369753
   torsion energy -4.85372
   Van del Waals energy 22.357

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry