1-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 127886
• Molecular Formular: C6H8O7
• Molecular Mass: 192.12352
• Monoisotopic Mass: 192.0270026
• SMILES: O=C(O)C(CC(=O)O)C(O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(C(=O)O)O)C(=O)O
• InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
• InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: isocitric acid
• Synonyms: Isocitric acid

Database IDs

• CAS Number: 320-77-4
• PubChem SID: 162222203
• PubChem CID: 1198
• CHEBI ID: 30887
• CHEMBL: 539669
• Chemspider ID: 1161
• KEGG ID: C00311
• MeSH Name: Isocitrate
• Wikipedia Title: Isocitric_acid

CALCULATED PROPERTIES

• Acid pKa: 3.0683239
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.0456996
• LogD (pH = 7.4): -9.57552
• Log P: -1.4463283
• Molar Refractivity: 35.7161 cm^3
• Polarizability: 14.4795475 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true