2-{2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase ID: 206987
• Molecular Formular: C19H16N2O7
• Molecular Mass: 384.33954
• Monoisotopic Mass: 384.09575086
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2cccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H16N2O7/c22-16(21-9-18(24)25)8-20-17(23)10-27-11-5-6-13-12-3-1-2-4-14(12)19(26)28-15(13)7-11/h1-7H,8-10H2,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: UBCCJOHRTCSJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164262897
• PubChem CID: 1777725

CALCULATED PROPERTIES

• Acid pKa: 3.325879
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1231956
• LogD (pH = 7.4): -3.3854303
• Log P: 0.035073005
• Molar Refractivity: 95.0939 cm^3
• Polarizability: 37.833393 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