2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetic acid

• ChemBase ID: 199247
• Molecular Formular: C22H17NO6
• Molecular Mass: 391.37348
• Monoisotopic Mass: 391.10558727
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C22H17NO6/c1-12-14-7-16-17(13-5-3-2-4-6-13)11-28-18(16)9-19(14)29-22(27)15(12)8-20(24)23-10-21(25)26/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H,25,26)
• InChIKey: SGSDBIKDAZGKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetic acid
• IUPAC Traditional name: (2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164255157
• PubChem CID: 1754762

CALCULATED PROPERTIES

• Acid pKa: 3.2742035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09638874
• LogD (pH = 7.4): -1.1277407
• Log P: 2.303697
• Molar Refractivity: 103.2349 cm^3
• Polarizability: 41.947464 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