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36164-35-9 molecular structure
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3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid

ChemBase ID: 311216
Molecular Formular: C15H14ClNO3
Molecular Mass: 291.72956
Monoisotopic Mass: 291.06622099
SMILES and InChIs

SMILES:
c12c(c(c(nc1ccc(c2)C(=O)O)C)C/C=C(\Cl)/C)O
Canonical SMILES:
C/C(=C/Cc1c(C)nc2c(c1O)cc(cc2)C(=O)O)/Cl
InChI:
InChI=1S/C15H14ClNO3/c1-8(16)3-5-11-9(2)17-13-6-4-10(15(19)20)7-12(13)14(11)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20)/b8-3-
InChIKey:
KGYOYHPBTMZDKD-BAQGIRSFSA-N

Cite this record

CBID:311216 http://www.chembase.cn/molecule-311216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid
IUPAC Traditional name
3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid
Synonyms
3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid
CAS Number
36164-35-9
MDL Number
MFCD01827569

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2488217  LogD (pH = 7.4) -0.22347121 
Log P 2.7677898  Molar Refractivity 78.7159 cm3
Polarizability 30.582869 Å3 Polar Surface Area 70.42 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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