2-amino-5-chloro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 85433
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: N(=C(\c1c(ccc(c1)Cl)N)/N)/O
• Canonical SMILES: O/N=C(/c1cc(Cl)ccc1N)\N
• InChI: InChI=1S/C7H8ClN3O/c8-4-1-2-6(9)5(3-4)7(10)11-12/h1-3,12H,9H2,(H2,10,11)
• InChIKey: WNJARKRSGJAYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 2-amino-5-chloro-N'-hydroxybenzenecarboximidamide
• Synonyms: 2-amino-5-chloro-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD00175031
• PubChem SID: 162072549
• PubChem CID: 19105514

CALCULATED PROPERTIES

• Acid pKa: 9.906207
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.58336246
• LogD (pH = 7.4): 0.6630197
• Log P: 0.66565126
• Molar Refractivity: 48.5854 cm^3
• Polarizability: 17.757704 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true