6-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase ID: 198740
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-12-14-7-6-13(21)11-16(14)26-19(25)15(12)8-9-17(22)20-10-4-2-3-5-18(23)24/h6-7,11,21H,2-5,8-10H2,1H3,(H,20,22)(H,23,24)
• InChIKey: YYOJQKKWRYBICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC Traditional name: 6-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164254650
• PubChem CID: 5793984

CALCULATED PROPERTIES

• Acid pKa: 4.471656
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9852035
• LogD (pH = 7.4): -0.92979854
• Log P: 2.053163
• Molar Refractivity: 94.4959 cm^3
• Polarizability: 36.50039 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds