5-chloro-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 122798
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: c12c(c(ccc1non2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1N)non2
• InChI: InChI=1S/C6H4ClN3O/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2
• InChIKey: ZSWJSENIQJOSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 5-chloro-2,1,3-benzoxadiazol-4-amine
• Synonyms: 5-chlorobenzo[c][1,2,5]oxadiazol-4-amine

Database IDs

• PubChem SID: 162217151
• PubChem CID: 42481074

CALCULATED PROPERTIES

• Acid pKa: 14.506801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0983872
• LogD (pH = 7.4): 1.0983872
• Log P: 1.0983872
• Molar Refractivity: 41.64 cm^3
• Polarizability: 16.023163 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true