4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzene-1-carboximidamide

• ChemBase ID: 127763
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: Oc1cc(ccc1/C=C/c1ccc(cc1)C(=N)N)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1)/C=C/c1ccc(cc1O)C(=N)N
• InChI: InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)
• InChIKey: TUESWZZJYCLFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide
• Synonyms: Hydroxystilbamidine

Database IDs

• CAS Number: 495-99-8
• PubChem SID: 162222081
• PubChem CID: 5353676
• CHEMBL: 1301
• Chemspider ID: 10612853
• Wikipedia Title: Hydroxystilbamidine

CALCULATED PROPERTIES

• Acid pKa: 8.217614
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.886749
• LogD (pH = 7.4): -1.7239832
• Log P: 1.2438401
• Molar Refractivity: 106.8387 cm^3
• Polarizability: 31.502098 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true