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

• ChemBase ID: 205166
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2cccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C21H21NO6/c23-19(22-11-5-1-2-8-20(24)25)13-27-14-9-10-16-15-6-3-4-7-17(15)21(26)28-18(16)12-14/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,22,23)(H,24,25)
• InChIKey: YASMEHXHVUZZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261076
• PubChem CID: 1772129

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3976536
• LogD (pH = 7.4): -0.3542918
• Log P: 2.5551674
• Molar Refractivity: 100.9468 cm^3
• Polarizability: 40.244083 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds