oxalate

• ChemBase ID: 2458
• Molecular Formular: C2O4--
• Molecular Mass: 88.019
• Monoisotopic Mass: 87.97965848
• SMILES: [O-]C(=O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(=O)[O-]
• InChI: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
• InChIKey: MUBZPKHOEPUJKR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalate
• IUPAC Traditional name: oxalate ion
• Synonyms: Oxalate Ion

Database IDs

• PubChem SID: 162103331
• PubChem CID: 71081

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3639908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• Molar Refractivity: 36.1128 cm^3
• Polarizability: 5.6277657 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.47
• LOG S: 0.27
• Solubility (Water): 2.32e+02 g/l

DETAILS

DrugBank - DB02737

Drug information: experimental