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

• ChemBase ID: 121639
• Molecular Formular: C13H7ClN4O6
• Molecular Mass: 350.67088
• Monoisotopic Mass: 350.00541164
• SMILES: c12c(c(cc(c1non2)Cl)Nc1cc(C(=O)O)c(cc1)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1O)Nc1cc(Cl)c2c(c1[N+](=O)[O-])non2
• InChI: InChI=1S/C13H7ClN4O6/c14-7-4-8(12(18(22)23)11-10(7)16-24-17-11)15-5-1-2-9(19)6(3-5)13(20)21/h1-4,15,19H,(H,20,21)
• InChIKey: HPIVJUMOUVQKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215992
• PubChem CID: 6094722

CALCULATED PROPERTIES

• Acid pKa: 3.439711
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.561687
• LogD (pH = 7.4): 1.2187116
• Log P: 4.611241
• Molar Refractivity: 81.9876 cm^3
• Polarizability: 30.676014 Å^3
• Polar Surface Area: 154.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true