(Z)-N',3-dihydroxybenzene-1-carboximidamide

• ChemBase ID: 256129
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=N\O)(/c1cc(O)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)O)\N
• InChI: InChI=1S/C7H8N2O2/c8-7(9-11)5-2-1-3-6(10)4-5/h1-4,10-11H,(H2,8,9)
• InChIKey: VAKNFLSIQNXPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N',3-dihydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N',3-dihydroxybenzene-1-carboximidamide
• Synonyms: N',3-dihydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD11178028
• PubChem SID: 164312039
• PubChem CID: 42956274

CALCULATED PROPERTIES

• Acid pKa: 8.860083
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51946265
• LogD (pH = 7.4): 0.57083696
• Log P: 0.58696723
• Molar Refractivity: 41.0611 cm^3
• Polarizability: 15.333373 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%