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

• ChemBase ID: 121948
• Molecular Formular: C10H11ClN4O2
• Molecular Mass: 254.67294
• Monoisotopic Mass: 254.05705329
• SMILES: c12c(c(cc(c1N)N1CCOCC1)Cl)non2
• Canonical SMILES: Nc1c(cc(c2c1non2)Cl)N1CCOCC1
• InChI: InChI=1S/C10H11ClN4O2/c11-6-5-7(15-1-3-16-4-2-15)8(12)10-9(6)13-17-14-10/h5H,1-4,12H2
• InChIKey: JRWLTKVLNIYLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216301
• PubChem CID: 666894

CALCULATED PROPERTIES

• Acid pKa: 15.395977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9879301
• LogD (pH = 7.4): 0.9879306
• Log P: 0.98793066
• Molar Refractivity: 65.1431 cm^3
• Polarizability: 24.529188 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true