7-chloro-5-(pyrrolidin-1-yl)-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 121947
• Molecular Formular: C10H11ClN4O
• Molecular Mass: 238.67354
• Monoisotopic Mass: 238.06213867
• SMILES: c12c(c(cc(c1N)N1CCCC1)Cl)non2
• Canonical SMILES: Nc1c(cc(c2c1non2)Cl)N1CCCC1
• InChI: InChI=1S/C10H11ClN4O/c11-6-5-7(15-3-1-2-4-15)8(12)10-9(6)13-16-14-10/h5H,1-4,12H2
• InChIKey: BFOMXSQDGCECRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(pyrrolidin-1-yl)-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 7-chloro-5-(pyrrolidin-1-yl)-2,1,3-benzoxadiazol-4-amine
• Synonyms: 7-chloro-5-(pyrrolidin-1-yl)benzo[c][1,2,5]oxadiazol-4-amine

Database IDs

• PubChem SID: 162216300
• PubChem CID: 667215

CALCULATED PROPERTIES

• Acid pKa: 15.419173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6122254
• LogD (pH = 7.4): 1.6122285
• Log P: 1.6122285
• Molar Refractivity: 63.6096 cm^3
• Polarizability: 23.797625 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true