3DMET: B00059

Universal description

 
Entry B00059
Name Oxalate; Oxalic acid; Ethanedioic acid
Formula C2H2O4
Weight 89.9953
Canonical SMILES [OH-]C(=O)C(=O)[OH-]
InChI 1/C2H2O4/c3-1(4)2(5)6/h3,5H/q-2
CASRN® 144-62-7
COMPOUND C00209
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 88.018
LogP(o/w) -0.458
SlogP -3.5138
LogS -0.10312
SMR 1.0014
TPSA (A2) 80.26
Number of rings 0
Number of atoms 6
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 5
   Single bonds 3
   Rotatable single bonds 1
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 63.125
ASA (A2) 216.471
VSA (A2) 89.5484
Density 1.42628
Diameter 3
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) 110.642
   angle bend energy 26.0545
   electrostatic energy 71.4148
   non-bond energy 72.9862
   out-of-plane energy 0
   solvation energy -332.942
   bond stretch-bend energy -0.134348
   torsion energy -1.33227e-15
   Van del Waals energy 1.5714

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry