3-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido]propanoic acid

• ChemBase ID: 210919
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)NCCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-21-10-2-3-11-9(7-15(20)22-12(11)8-10)6-13(17)16-5-4-14(18)19/h2-3,7-8H,4-6H2,1H3,(H,16,17)(H,18,19)
• InChIKey: ZKRPJDHVBDGRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(7-methoxy-2-oxochromen-4-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164266829
• PubChem CID: 907931

CALCULATED PROPERTIES

• Acid pKa: 3.6408675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.674781
• LogD (pH = 7.4): -3.1471994
• Log P: 0.18113935
• Molar Refractivity: 76.0631 cm^3
• Polarizability: 29.255537 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds