3-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase ID: 216638
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCC(=O)O)C)c(co3)C)C
• Canonical SMILES: OC(=O)CCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C19H19NO6/c1-9-6-13-17(18-16(9)10(2)8-25-18)11(3)12(19(24)26-13)7-14(21)20-5-4-15(22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: NDEPPJVONOMDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164272548
• PubChem CID: 8016242

CALCULATED PROPERTIES

• Acid pKa: 3.8534765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26976028
• LogD (pH = 7.4): -1.3166785
• Log P: 1.9203273
• Molar Refractivity: 92.8805 cm^3
• Polarizability: 36.40847 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds