3DMET: B02124

Universal description

 
Entry B02124
Name Clavaminic acid; Clavaminate
Formula C8H10N2O4
Weight 198.064
Canonical SMILES NC/C=C\1/O[C@H]2CC(=O)N2[C@@H]1C(=O)O
InChI 1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1+/t6-,7-/m0/s1
CASRN® ND
COMPOUND C06660
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 198.178
LogP(o/w) -1.415
SlogP -1.1292
LogS 0.00312
SMR 4.48972
TPSA (A2) 92.86
Number of rings 2
Number of atoms 24
   Chiral atoms 2
   H-bond acceptor 5
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 14
Number of bonds 25
   Single bonds 22
   Rotatable single bonds 2
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 170.5
ASA (A2) 375.579
VSA (A2) 205.161
Density 1.16233
Diameter 7
Dipole (debye) 0.430945
Globularity 0.138569
Potential energy (kcal/mol) 55.0098
   angle bend energy 42.915
   electrostatic energy -16.2051
   non-bond energy -7.73755
   out-of-plane energy 7.72457
   solvation energy -19.2008
   bond stretch-bend energy -0.547314
   torsion energy 4.78274
   Van del Waals energy 8.46759

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry