2H-1,4-diazepine

• ChemBase ID: 125137
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: C1=CC=NCC=N1
• Canonical SMILES: C1=CN=CCN=C1
• InChI: InChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-4H,5H2
• InChIKey: JTDPQPJEFUAAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,4-diazepine
• IUPAC Traditional name: 1,4-diazepine
• Synonyms: 1,4-Diazepine

Database IDs

• PubChem SID: 162219487
• PubChem CID: 21940662
• Chemspider ID: 10696245
• Wikipedia Title: 1,4-Diazepine

CALCULATED PROPERTIES

• Acid pKa: 17.865057
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1065555
• LogD (pH = 7.4): -0.6013913
• Log P: -0.43576127
• Molar Refractivity: 29.1492 cm^3
• Polarizability: 10.422352 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true