(1Z,3S)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

• ChemBase ID: 3596
• Molecular Formular: C6H3O7---
• Molecular Mass: 187.08382
• Monoisotopic Mass: 186.98787744
• SMILES: O[C@H](C(=O)[O-])/C(=C/C(=O)[O-])/C(=O)[O-]
• Canonical SMILES: [O-]C(=O)/C=C(/[C@@H](C(=O)[O-])O)\C(=O)[O-]
• InChI: InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1-/t4-/m0/s1
• InChIKey: WUUVSJBKHXDKBS-XDSMRRFISA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,3S)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
• IUPAC Traditional name: 4-hydroxy-aconitate ion
• Synonyms: 4-Hydroxy-Aconitate Ion

Database IDs

• PubChem SID: 160967034; 46504769
• PubChem CID: 46936847

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8873287
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -7.1808023
• LogD (pH = 7.4): -10.226448
• Log P: -1.2361954
• Molar Refractivity: 69.08 cm^3
• Polarizability: 13.861252 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.54
• LOG S: -0.79
• Solubility (Water): 3.95e+01 g/l

DETAILS

DrugBank - DB03964

Drug information: experimental