1-carboxy-5H-benzo[b]arsindol-5-yl

• ChemBase ID: 110599
• Molecular Formular: C13H8AsO2
• Molecular Mass: 271.12302
• Monoisotopic Mass: 270.9740255
• SMILES: OC(=O)c1cccc2c1c1ccccc1[As]2
• Canonical SMILES: OC(=O)c1cccc2c1c1ccccc1[As]2
• InChI: InChI=1S/C13H8AsO2/c15-13(16)9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7H,(H,15,16)
• InChIKey: MKEFTTQCJGUERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carboxy-5H-benzo[b]arsindol-5-yl
• IUPAC Traditional name: 1-carboxy-5H-benzo[b]arsindol-5-yl
• Synonyms: DIBENZOARSENOLIC ACID

Database IDs

• PubChem SID: 162106413
• PubChem CID: 25021503

CALCULATED PROPERTIES

• Acid pKa: 3.62246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2316154
• LogD (pH = 7.4): -0.3175367
• Log P: 3.1081
• Molar Refractivity: 57.283 cm^3
• Polarizability: 26.318476 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215666

MP Biomedicals Rare Chemical collection