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

• ChemBase ID: 122799
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: c12c(non1)c(ccc2N)Cl
• Canonical SMILES: Nc1ccc(c2c1non2)Cl
• InChI: InChI=1S/C6H4ClN3O/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2
• InChIKey: YUOLFOGXRSCCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 7-chloro-2,1,3-benzoxadiazol-4-amine
• Synonyms: 7-chlorobenzo[c][1,2,5]oxadiazol-4-amine

Database IDs

• PubChem SID: 162217152
• PubChem CID: 21875167

CALCULATED PROPERTIES

• Acid pKa: 17.017693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.098385
• LogD (pH = 7.4): 1.0983872
• Log P: 1.0983872
• Molar Refractivity: 41.64 cm^3
• Polarizability: 16.037249 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true