3-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 190893
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCCC(=O)O)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCCc1c(=O)o2)NCCC(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11-8-14(25-10-16(21)20-7-6-17(22)23)18-12-4-2-3-5-13(12)19(24)26-15(18)9-11/h8-9H,2-7,10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: WZWDOODYPQXYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164246803
• PubChem CID: 1761810

CALCULATED PROPERTIES

• Acid pKa: 3.6279864
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 8.2640676E-4
• LogD (pH = 7.4): -1.4638883
• Log P: 1.869179
• Molar Refractivity: 92.6794 cm^3
• Polarizability: 35.782413 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