3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol

• ChemBase ID: 121512
• Molecular Formular: C9H9ClN4O4
• Molecular Mass: 272.64516
• Monoisotopic Mass: 272.03123247
• SMILES: c12c(c(cc(c1non2)Cl)NCCCO)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NCCCO)cc(c2c1non2)Cl
• InChI: InChI=1S/C9H9ClN4O4/c10-5-4-6(11-2-1-3-15)9(14(16)17)8-7(5)12-18-13-8/h4,11,15H,1-3H2
• InChIKey: MEDGYQJLQCPHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
• Synonyms: 3-((7-chloro-4-nitrobenzo[c][1,2,5]oxadiazol-5-yl)amino)propan-1-ol

Database IDs

• PubChem SID: 162215865
• PubChem CID: 2772109

CALCULATED PROPERTIES

• Acid pKa: 13.797756
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3599333
• LogD (pH = 7.4): 1.359933
• Log P: 1.3599333
• Molar Refractivity: 65.6158 cm^3
• Polarizability: 24.229805 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true