[(1R,2S)-1,2,3-tricarboxypropoxy]calcio

• ChemBase ID: 1618
• Molecular Formular: C6H7CaO7
• Molecular Mass: 231.19358
• Monoisotopic Mass: 230.98176854
• SMILES: OC(=O)C[C@@H]([C@@H](O[Ca])C(=O)O)C(=O)O
• Canonical SMILES: [Ca]O[C@H]([C@@H](C(=O)O)CC(=O)O)C(=O)O
• InChI: InChI=1S/C6H7O7.Ca/c7-3(8)1-2(5(10)11)4(9)6(12)13;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);/q-1;+1/t2-,4+;/m0./s1
• InChIKey: ZJKBMQLDNVJREQ-LEJBHHMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2S)-1,2,3-tricarboxypropoxy]calcio
• IUPAC Traditional name: [(1R,2S)-1,2,3-tricarboxypropoxy]calcio
• Synonyms: Isocitrate Calcium Complex

Database IDs

• PubChem SID: 160965075; 46508284
• PubChem CID: 0

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7225964
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.6941233
• LogD (pH = 7.4): -10.185304
• Log P: -1.1223
• Molar Refractivity: 34.5017 cm^3
• Polarizability: 16.94277 Å^3
• Polar Surface Area: 121.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.21
• LOG S: -0.37
• Solubility (Water): 9.93e+01 g/l

DETAILS

DrugBank - DB01848

Drug information: experimental