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 [OH-]C(=O)CC(=O)C(=O)[OH-]
InChI 1/C4H4O5/c5-2(4(8)9)1-3(6)7/h6,8H,1H2/q-2
CASRN® 328-42-7
COMPOUND C00036
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 130.055
LogP(o/w) -0.815
SlogP -3.5546
LogS -0.31639
SMR 1.9638
TPSA (A2) 97.33
Number of rings 0
Number of atoms 11
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 10
   Single bonds 7
   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
Globularity 0.0244378
Potential energy (kcal/mol) 4.86972
   angle bend energy 14.4734
   electrostatic energy -23.5487
   non-bond energy -17.3207
   out-of-plane energy 0
   solvation energy -293.156
   bond stretch-bend energy -2.93774
   torsion energy -0.351721
   Van del Waals energy 6.22802

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry