1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 185465
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c12[nH]c3c(c1CCNC2=O)cccc3
• Canonical SMILES: O=C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)
• InChIKey: FZHZQHNKCPJTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164241375
• PubChem CID: 87371

CALCULATED PROPERTIES

• Acid pKa: 12.128935
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1062137
• LogD (pH = 7.4): 1.1062067
• Log P: 1.1062138
• Molar Refractivity: 54.3067 cm^3
• Polarizability: 21.33251 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds