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3-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
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ChemBase ID:
200119
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Molecular Formular:
C19H19NO6
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Molecular Mass:
357.35726
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Monoisotopic Mass:
357.12123733
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SMILES and InChIs
SMILES:
c12c(c(c(c(=O)o1)CC(=O)NCCC(=O)O)C)cc1c(c2C)occ1C
Canonical SMILES:
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCC(=O)O
InChI:
InChI=1S/C19H19NO6/c1-9-8-25-17-11(3)18-13(6-12(9)17)10(2)14(19(24)26-18)7-15(21)20-5-4-16(22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)
InChIKey:
VFLFJMWKFCJVGJ-UHFFFAOYSA-N
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Cite this record
CBID:200119 http://www.chembase.cn/molecule-200119.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
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IUPAC Traditional name
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3-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic 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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3.7332382
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.15363263
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LogD (pH = 7.4)
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-1.3714486
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Log P
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1.9203273
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Molar Refractivity
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92.8805 cm3
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Polarizability
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36.40791 Å3
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Polar Surface Area
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105.84 Å2
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Rotatable Bonds
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5
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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