propanedioate

• ChemBase ID: 1956
• Molecular Formular: C3H2O4--
• Molecular Mass: 102.04558
• Monoisotopic Mass: 101.99530854
• SMILES: [O-]C(=O)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(=O)[O-]
• InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
• InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: propanedioate
• IUPAC Traditional name: malonate ion
• Synonyms: Malonate Ion

Database IDs

• CAS Number: 141-82-2
• PubChem SID: 46506949; 160965411
• PubChem CID: 9084

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.428424
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4132009
• LogD (pH = 7.4): -5.336086
• Log P: -0.33111727
• Molar Refractivity: 40.662 cm^3
• Polarizability: 7.372623 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.45
• LOG S: 0.53
• Solubility (Water): 4.67e+02 g/l

PROPERTIES

Physical Property

• Solubility: 763 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Hydrophobicity(logP): -0.81 [HANSCH,C ET AL. (1995)]

DETAILS

DrugBank - DB02201

Drug information: experimental