5-chloro-N-hydroxy-1H-indole-3-carboximidamide

• ChemBase ID: 799632
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: c1c(c2cc(ccc2[nH]1)Cl)C(=N)NO
• Canonical SMILES: ONC(=N)c1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C9H8ClN3O/c10-5-1-2-8-6(3-5)7(4-12-8)9(11)13-14/h1-4,12,14H,(H2,11,13)
• InChIKey: NQUMMDGIACLAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-hydroxy-1H-indole-3-carboximidamide
• IUPAC Traditional name: 5-chloro-N-hydroxy-1H-indole-3-carboximidamide
• Synonyms: (E)-5-chloro-N'-hydroxy-1H-indole-3-carboximidamide

Database IDs

• CAS Number: 914349-02-3

CALCULATED PROPERTIES

• Acid pKa: 14.419912
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.1068631
• LogD (pH = 7.4): 1.4816474
• Log P: 1.6581726
• Molar Refractivity: 75.8792 cm^3
• Polarizability: 21.708809 Å^3
• Polar Surface Area: 71.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%