2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetic acid

• ChemBase ID: 191679
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NCC(=O)O
• InChI: InChI=1S/C17H17NO6/c1-9-5-12(23-8-14(19)18-7-15(20)21)16-10-3-2-4-11(10)17(22)24-13(16)6-9/h5-6H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: NYVPXSDCDBFMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetic acid
• IUPAC Traditional name: [2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetic acid

Database IDs

• PubChem SID: 164247589
• PubChem CID: 3606248

CALCULATED PROPERTIES

• Acid pKa: 3.0214658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2553756
• LogD (pH = 7.4): -2.2843904
• Log P: 1.1875976
• Molar Refractivity: 83.379 cm^3
• Polarizability: 32.12616 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds