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4-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
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ChemBase ID:
200814
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Molecular Formular:
C17H19NO6
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Molecular Mass:
333.33586
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Monoisotopic Mass:
333.12123733
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCC(=O)O
Canonical SMILES:
O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCC(=O)O
InChI:
InChI=1S/C17H19NO6/c1-9-11-5-6-13(19)10(2)16(11)24-17(23)12(9)8-14(20)18-7-3-4-15(21)22/h5-6,19H,3-4,7-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKey:
VASAPJDDSRUIFH-UHFFFAOYSA-N
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Cite this record
CBID:200814 http://www.chembase.cn/molecule-200814.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
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IUPAC Traditional name
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4-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]butanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.8542838
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.41772756
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LogD (pH = 7.4)
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-2.0654948
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Log P
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1.2328783
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Molar Refractivity
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85.7341 cm3
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Polarizability
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32.7694 Å3
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Polar Surface Area
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112.93 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent