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

• ChemBase ID: 205185
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C19H17NO6/c1-2-15(18(22)23)20-17(21)10-25-11-7-8-13-12-5-3-4-6-14(12)19(24)26-16(13)9-11/h3-9,15H,2,10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: GOHKFLNWKRYMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261095
• PubChem CID: 3322999

CALCULATED PROPERTIES

• Acid pKa: 3.3957071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13996437
• LogD (pH = 7.4): -1.172355
• Log P: 2.231643
• Molar Refractivity: 91.3083 cm^3
• Polarizability: 36.570267 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds