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

• ChemBase ID: 184379
• Molecular Formular: C16H15NO6
• Molecular Mass: 317.2934
• Monoisotopic Mass: 317.08993721
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)O)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCC(=O)O
• InChI: InChI=1S/C16H15NO6/c18-14(17-7-15(19)20)8-22-9-4-5-11-10-2-1-3-12(10)16(21)23-13(11)6-9/h4-6H,1-3,7-8H2,(H,17,18)(H,19,20)
• InChIKey: OEJJMTXJVBHCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240289
• PubChem CID: 1779202

CALCULATED PROPERTIES

• Acid pKa: 3.0540628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7388843
• LogD (pH = 7.4): -2.7936358
• Log P: 0.6741763
• Molar Refractivity: 78.3378 cm^3
• Polarizability: 30.371296 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds