(1Z)-prop-1-ene-1,2,3-tricarboxylate

• ChemBase ID: 3949
• Molecular Formular: C6H3O6---
• Molecular Mass: 171.08442
• Monoisotopic Mass: 170.99296282
• SMILES: [O-]C(=O)C/C(=C/C(=O)[O-])/C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C/C(=C/C(=O)[O-])/C(=O)[O-]
• InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-
• InChIKey: GTZCVFVGUGFEME-IWQZZHSRSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-prop-1-ene-1,2,3-tricarboxylate
• IUPAC Traditional name: aconitate ion
• Synonyms: Aconitate Ion

Database IDs

• PubChem SID: 46508929; 160967384
• PubChem CID: 5459816

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1060917
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.732517
• LogD (pH = 7.4): -9.204549
• Log P: -0.5210369
• Molar Refractivity: 67.7418 cm^3
• Polarizability: 13.122171 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.11
• LOG S: -1.03
• Solubility (Water): 2.11e+01 g/l

DETAILS

DrugBank - DB04351

Drug information: experimental