(Z)-N'-hydroxy-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase ID: 308943
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1c2cc(/C(=N/O)/N)ccc2[nH]c1
• Canonical SMILES: O/N=C(/c1ccc2c(c1)nc[nH]2)\N
• InChI: InChI=1S/C8H8N4O/c9-8(12-13)5-1-2-6-7(3-5)11-4-10-6/h1-4,13H,(H2,9,12)(H,10,11)
• InChIKey: SOHZNRZEBBMFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-1H-1,3-benzodiazole-5-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-1H-1,3-benzodiazole-5-carboximidamide
• Synonyms: N'-hydroxy-1H-benzimidazole-5-carboximidamide

Database IDs

• CAS Number: 939999-63-0
• MDL Number: MFCD13188575

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.03890579
• LogD (pH = 7.4): 0.16833021
• Log P: 0.17679074
• Molar Refractivity: 47.9907 cm^3
• Polarizability: 19.023067 Å^3
• Polar Surface Area: 87.29 Å^2