3DMET: B00010

Universal description

 
Entry B00010
Name Oxaloacetate; Oxalacetic acid; Oxaloacetic acid; 2-Oxobutanedioic acid; Oxosuccinic acid; keto-Oxaloacetate
Formula C4H4O5
Weight 132.006
Canonical SMILES OC(=O)CC(=O)C(=O)O
InChI 1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
CASRN® 328-42-7
COMPOUND C00036
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 132.071
LogP(o/w) -1.057
SlogP -0.8852
LogS 0.20451
SMR 2.48956
TPSA (A2) 91.67
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 12
   Single bonds 9
   Rotatable single bonds 3
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 98.5
ASA (A2) 275.898
VSA (A2) 130.565
Density 1.34082
Diameter 5
Dipole (debye) 0.79757
Globularity 0.0244378
Potential energy (kcal/mol) 1.08112
   angle bend energy 8.00018
   electrostatic energy -14.4757
   non-bond energy -9.30715
   out-of-plane energy 0
   solvation energy -22.2299
   bond stretch-bend energy -0.280277
   torsion energy 1.10657
   Van del Waals energy 5.16854

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry