4-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 191147
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCCCC(=O)O)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCCCC(=O)O
• InChI: InChI=1S/C19H21NO6/c21-17(20-9-3-6-18(22)23)11-25-12-7-8-14-13-4-1-2-5-15(13)19(24)26-16(14)10-12/h7-8,10H,1-6,9,11H2,(H,20,21)(H,22,23)
• InChIKey: FSVZIQVNCHFFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164247057
• PubChem CID: 1761995

CALCULATED PROPERTIES

• Acid pKa: 3.8003356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.057452448
• LogD (pH = 7.4): -1.6178095
• Log P: 1.6444188
• Molar Refractivity: 92.3932 cm^3
• Polarizability: 35.85405 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds