2-(3-carboxypropanoyl)benzoic acid

• ChemBase ID: 2000
• Molecular Formular: C11H10O5
• Molecular Mass: 222.1941
• Monoisotopic Mass: 222.05282342
• SMILES: OC(=O)c1ccccc1C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: YIVWQNVQRXFZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carboxypropanoyl)benzoic acid
• IUPAC Traditional name: O-succinylbenzoate
• Synonyms: O-Succinylbenzoate

Database IDs

• CAS Number: 27415-09-4
• PubChem SID: 160965455; 46504874
• PubChem CID: 955

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.418431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0086436
• LogD (pH = 7.4): -5.1331434
• Log P: 1.013339
• Molar Refractivity: 54.6103 cm^3
• Polarizability: 20.699137 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.87
• LOG S: -2.6
• Solubility (Water): 5.57e-01 g/l

DETAILS

DrugBank - DB02251

Drug information: experimental