2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide

• ChemBase ID: 180611
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N)cc3)CCC2
• Canonical SMILES: NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C14H13NO4/c15-13(16)7-18-8-4-5-10-9-2-1-3-11(9)14(17)19-12(10)6-8/h4-6H,1-3,7H2,(H2,15,16)
• InChIKey: PQLKEVNOEOGTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide
• IUPAC Traditional name: 2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164236521
• PubChem CID: 1581136

CALCULATED PROPERTIES

• Acid pKa: 14.868135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9725169
• LogD (pH = 7.4): 0.9725169
• Log P: 0.9725169
• Molar Refractivity: 67.3565 cm^3
• Polarizability: 26.094702 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds