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

• ChemBase ID: 192882
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCC(=O)O)CCCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCCC1)NCCC(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11-15(25-10-16(21)20-9-8-17(22)23)7-6-13-12-4-2-3-5-14(12)19(24)26-18(11)13/h6-7H,2-5,8-10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: VREQNJKNLFSJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248792
• PubChem CID: 1784612

CALCULATED PROPERTIES

• Acid pKa: 3.6079972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.018463654
• LogD (pH = 7.4): -1.4710531
• Log P: 1.869179
• Molar Refractivity: 92.6794 cm^3
• Polarizability: 35.782345 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