4-amino-N'-[(1Z)-amino(furan-2-yl)methylidene]benzohydrazide

• ChemBase ID: 124498
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: C(=N\NC(=O)c1ccc(N)cc1)(/c1occc1)\N
• Canonical SMILES: Nc1ccc(cc1)C(=O)N/N=C(/c1ccco1)\N
• InChI: InChI=1S/C12H12N4O2/c13-9-5-3-8(4-6-9)12(17)16-15-11(14)10-2-1-7-18-10/h1-7H,13H2,(H2,14,15)(H,16,17)
• InChIKey: DYAMFMKCPHIOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N'-[(1Z)-amino(furan-2-yl)methylidene]benzohydrazide
• IUPAC Traditional name: 4-amino-N'-[(1Z)-amino(furan-2-yl)methylidene]benzohydrazide
• Synonyms: (Z)-N'-(4-aminobenzoyl)furan-2-carbohydrazonamide

Database IDs

• PubChem SID: 162218851
• PubChem CID: 43840607

CALCULATED PROPERTIES

• Acid pKa: 12.690404
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.38862103
• LogD (pH = 7.4): 0.38974372
• Log P: 0.38976005
• Molar Refractivity: 67.9433 cm^3
• Polarizability: 24.488731 Å^3
• Polar Surface Area: 106.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true