(3,4-dihydroxyphenyl)triphenylarsanium

• ChemBase ID: 1849
• Molecular Formular: C24H20AsO2+
• Molecular Mass: 415.336
• Monoisotopic Mass: 415.06792588
• SMILES: Oc1ccc(cc1O)[As+](c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1O)[As+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1
• InChIKey: AYGYLFIDAXGERM-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydroxyphenyl)triphenylarsanium
• IUPAC Traditional name: phenylarsenic
• Synonyms: (3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium

Database IDs

• PubChem SID: 46507157; 160965304
• PubChem CID: 5460502

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.043026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.5887613
• LogD (pH = 7.4): 6.501231
• Log P: 6.59
• Molar Refractivity: 105.859 cm^3
• Polarizability: 44.35439 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.52
• LOG S: -6.2
• Solubility (Water): 2.87e-04 g/l

DETAILS

DrugBank - DB02086

Drug information: experimental