4-hydroxy-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase ID: 189280
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C14H14N2O3/c1-15-13(18)10-12(17)9-6-2-4-8-5-3-7-16(11(8)9)14(10)19/h2,4,6,17H,3,5,7H2,1H3,(H,15,18)
• InChIKey: MEKHLDSDOLTVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

Database IDs

• PubChem SID: 164245190
• PubChem CID: 54676926

CALCULATED PROPERTIES

• Acid pKa: 6.260342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12666725
• LogD (pH = 7.4): -0.96518195
• Log P: 0.19609523
• Molar Refractivity: 70.9912 cm^3
• Polarizability: 26.46778 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds