(2R)-1-oxopropane-1,2,3-tricarboxylic acid

• ChemBase ID: 1946
• Molecular Formular: C6H6O7
• Molecular Mass: 190.10764
• Monoisotopic Mass: 190.01135253
• SMILES: OC(=O)C[C@@H](C(=O)O)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C[C@H](C(=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m1/s1
• InChIKey: UFSCUAXLTRFIDC-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-oxopropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: @2-oxalosuccinic acid
• Synonyms: 2-Oxalosuccinic Acid

Database IDs

• PubChem SID: 160965401; 46507484
• PubChem CID: 446264

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3778849
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -6.043961
• LogD (pH = 7.4): -9.686315
• Log P: -0.37458444
• Molar Refractivity: 35.1747 cm^3
• Polarizability: 13.966368 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.55
• LOG S: -1.41
• Solubility (Water): 7.47e+00 g/l

DETAILS

DrugBank - DB02190

Drug information: experimental