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

• ChemBase ID: 197105
• Molecular Formular: C18H18N2O7
• Molecular Mass: 374.34472
• Monoisotopic Mass: 374.11140093
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)NCC(=O)O)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H18N2O7/c21-15(20-8-17(23)24)7-19-16(22)9-26-10-4-5-12-11-2-1-3-13(11)18(25)27-14(12)6-10/h4-6H,1-3,7-9H2,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: BHFQVMKGYKLFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253015
• PubChem CID: 1750377

CALCULATED PROPERTIES

• Acid pKa: 3.329678
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5857618
• LogD (pH = 7.4): -3.8507657
• Log P: -0.43110695
• Molar Refractivity: 91.1413 cm^3
• Polarizability: 35.321346 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