2-[(5-nitro-1-phenyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 243941
• Molecular Formular: C15H11N3O4S
• Molecular Mass: 329.33054
• Monoisotopic Mass: 329.04702685
• SMILES: c1(nc2c(n1c1ccccc1)ccc([N+](=O)[O-])c2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1c1ccccc1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C15H11N3O4S/c19-14(20)9-23-15-16-12-8-11(18(21)22)6-7-13(12)17(15)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
• InChIKey: XEURIMHZIXZOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-nitro-1-phenyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-nitro-1-phenyl-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(5-nitro-1-phenyl-1H-benzimidazol-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06347912
• PubChem SID: 164299851
• PubChem CID: 4961741

CALCULATED PROPERTIES

• Acid pKa: 3.5603492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5247175
• LogD (pH = 7.4): 0.027570449
• Log P: 3.3124638
• Molar Refractivity: 95.7512 cm^3
• Polarizability: 34.04764 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%