4-methyl-5,8-dioxa-3-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 192606
• Molecular Formular: C11H7NO3
• Molecular Mass: 201.17818
• Monoisotopic Mass: 201.04259309
• SMILES: c12c(nc(oc1=O)C)c1c(o2)cccc1
• Canonical SMILES: Cc1oc(=O)c2c(n1)c1ccccc1o2
• InChI: InChI=1S/C11H7NO3/c1-6-12-9-7-4-2-3-5-8(7)15-10(9)11(13)14-6/h2-5H,1H3
• InChIKey: UMUUTEZBWGDVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 4-methyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

Database IDs

• PubChem SID: 164248516
• PubChem CID: 647478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5817256
• LogD (pH = 7.4): 1.5817256
• Log P: 1.5817256
• Molar Refractivity: 54.1587 cm^3
• Polarizability: 20.964167 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds