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

• ChemBase ID: 199692
• Molecular Formular: C17H15NO6
• Molecular Mass: 329.3041
• Monoisotopic Mass: 329.08993721
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C17H15NO6/c1-8-7-23-13-5-14-11(3-10(8)13)9(2)12(17(22)24-14)4-15(19)18-6-16(20)21/h3,5,7H,4,6H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: BGTGNWZJUJKHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255602
• PubChem CID: 908234

CALCULATED PROPERTIES

• Acid pKa: 3.2794173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0324783
• LogD (pH = 7.4): -2.2604864
• Log P: 1.1698931
• Molar Refractivity: 83.1399 cm^3
• Polarizability: 32.81515 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds