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81-82-3 molecular structure
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3-[1-(4-chlorophenyl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one

ChemBase ID: 126719
Molecular Formular: C19H15ClO4
Molecular Mass: 342.773
Monoisotopic Mass: 342.06588664
SMILES and InChIs

SMILES:
CC(=O)CC(c1ccc(cc1)Cl)c1c(oc2ccccc2c1=O)O
Canonical SMILES:
CC(=O)CC(c1c(O)oc2c(c1=O)cccc2)c1ccc(cc1)Cl
InChI:
InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,23H,10H2,1H3
InChIKey:
HENZOLWOIZODCT-UHFFFAOYSA-N

Cite this record

CBID:126719 http://www.chembase.cn/molecule-126719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(4-chlorophenyl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one
IUPAC Traditional name
coumachlor
Synonyms
Coumachlor
CAS Number
81-82-3
PubChem SID
162221047
PubChem CID
54682651
6692
Wikipedia Title
Coumachlor

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5452766  H Acceptors
H Donor LogD (pH = 5.5) 4.1205072 
LogD (pH = 7.4) 3.8900552  Log P 4.1244016 
Molar Refractivity 100.7906 cm3 Polarizability 35.135403 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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