6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid

• ChemBase ID: 122998
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c12c(c(c3c(n1)CCC3)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C11H10N2O3/c1-5-8-9(11(14)15)6-3-2-4-7(6)12-10(8)16-13-5/h2-4H2,1H3,(H,14,15)
• InChIKey: GEZDYTMRGICAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid
• Synonyms: 3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 937657-94-8
• MDL Number: MFCD08754003
• PubChem SID: 162217351
• PubChem CID: 16643876

CALCULATED PROPERTIES

• Acid pKa: 3.494724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8198685
• LogD (pH = 7.4): -2.1999824
• Log P: 1.1770133
• Molar Refractivity: 55.9285 cm^3
• Polarizability: 21.075836 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true