3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one

• ChemBase ID: 120304
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c12c3c(n(c1)C)cccc3c(=O)[nH]nc2
• Canonical SMILES: O=c1[nH]ncc2c3c1cccc3n(c2)C
• InChI: InChI=1S/C11H9N3O/c1-14-6-7-5-12-13-11(15)8-3-2-4-9(14)10(7)8/h2-6H,1H3,(H,13,15)
• InChIKey: XPSISELDLNMBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3,10,11-triazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13),11-pentaen-9-one
• IUPAC Traditional name: 3-methyl-3,10,11-triazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13),11-pentaen-9-one
• Synonyms: 1-methyl-1H-[1,2]diazepino[4,5,6-cd]indol-6(5H)-one

Database IDs

• PubChem SID: 162214657
• PubChem CID: 9855750

CALCULATED PROPERTIES

• Acid pKa: 12.003428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3122888
• LogD (pH = 7.4): 1.3123169
• Log P: 1.312327
• Molar Refractivity: 58.1607 cm^3
• Polarizability: 21.958488 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds