3DMET: B00059

Universal description

 
Entry B00059
Name oxalate; oxalic acid; ethanedioic acid
Formula C2H2O4
Weight 90.0338
Canonical SMILES OC(=O)C(=O)O
InChI 1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
KEGG C00209
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 90.034
LogP(o/w) -0.7
SlogP -0.8444
LogS 0.41778
SMR 1.52716
TPSA (A2) 74.6
Number of rings 0
Number of atoms 8
   Chiral atoms 0
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 7
   Single bonds 5
   Rotatable single bonds 1
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 63.375
ASA (A2) 211.652
VSA (A2) 89.4713
Density 1.42065
Diameter 3
Dipole (debye) 0.00259856
Globularity 4.89688e-08
Potential energy (kcal/mol) 16.2233
   angle bend energy 6.79597
   electrostatic energy 6.18628
   non-bond energy 7.24294
   out-of-plane energy 6.07585e-05
   solvation energy -16.438
   bond stretch-bend energy -0.565081
   torsion energy 1.58403
   Van del Waals energy 1.05666