3-carboxy-3-oxopropanoate

• ChemBase ID: 2363
• Molecular Formular: C4H3O5-
• Molecular Mass: 131.06362
• Monoisotopic Mass: 130.9980482
• SMILES: OC(=O)C(=O)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(=O)C(=O)O
• InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1
• InChIKey: KHPXUQMNIQBQEV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carboxy-3-oxopropanoate
• IUPAC Traditional name: @oxaloacetate ion
• Synonyms: Oxaloacetate Ion

Database IDs

• PubChem SID: 46508157; 160965814
• PubChem CID: 3260017

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4098313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.923712
• LogD (pH = 7.4): -6.9175906
• Log P: -0.041897602
• Molar Refractivity: 35.1709 cm^3
• Polarizability: 9.490249 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.53
• LOG S: -0.44
• Solubility (Water): 5.42e+01 g/l

DETAILS

DrugBank - DB02637

Drug information: experimental