12,13-dihydro-6H-5a,11-diazatetraphen-6-one

• ChemBase ID: 185023
• Molecular Formular: C16H12N2O
• Molecular Mass: 248.27928
• Monoisotopic Mass: 248.09496301
• SMILES: n12c(=O)c3c(nc1CCc1c2cccc1)cccc3
• Canonical SMILES: O=c1n2c(CCc3c2cccc3)nc2c1cccc2
• InChI: InChI=1S/C16H12N2O/c19-16-12-6-2-3-7-13(12)17-15-10-9-11-5-1-4-8-14(11)18(15)16/h1-8H,9-10H2
• InChIKey: UMNCYWHVYBMMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,13-dihydro-6H-5a,11-diazatetraphen-6-one
• IUPAC Traditional name: 12,13-dihydro-5a,11-diazatetraphen-6-one

Database IDs

• PubChem SID: 164240933
• PubChem CID: 928839

CALCULATED PROPERTIES

• Acid pKa: 18.346811
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9607375
• LogD (pH = 7.4): 2.9607377
• Log P: 2.9607377
• Molar Refractivity: 75.3291 cm^3
• Polarizability: 27.630753 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds