1H,2H,3H,4H-benzo[h]1,6-naphthyridin-4-one

• ChemBase ID: 185940
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c12c(c3c(nc1)cccc3)NCCC2=O
• Canonical SMILES: O=C1CCNc2c1cnc1c2cccc1
• InChI: InChI=1S/C12H10N2O/c15-11-5-6-13-12-8-3-1-2-4-10(8)14-7-9(11)12/h1-4,7,13H,5-6H2
• InChIKey: PTMYWDHBZAMKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-benzo[h]1,6-naphthyridin-4-one
• IUPAC Traditional name: 1H,2H,3H-benzo[h]1,6-naphthyridin-4-one

Database IDs

• PubChem SID: 164241850
• PubChem CID: 929187

CALCULATED PROPERTIES

• Acid pKa: 11.324074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55352104
• LogD (pH = 7.4): 1.5436424
• Log P: 1.7496679
• Molar Refractivity: 58.7162 cm^3
• Polarizability: 22.945253 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds