2-{2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase ID: 195219
• Molecular Formular: C19H20N2O7
• Molecular Mass: 388.3713
• Monoisotopic Mass: 388.12705099
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H20N2O7/c1-10-14(27-9-16(23)20-7-15(22)21-8-17(24)25)6-5-12-11-3-2-4-13(11)19(26)28-18(10)12/h5-6H,2-4,7-9H2,1H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: FIJNQUIZCRZBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164251129
• PubChem CID: 1798910

CALCULATED PROPERTIES

• Acid pKa: 3.3467958
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0560439
• LogD (pH = 7.4): -3.333458
• Log P: 0.082314424
• Molar Refractivity: 96.1825 cm^3
• Polarizability: 37.07386 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds