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370848-09-2 molecular structure
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2-[(4,6-dimethylquinolin-2-yl)sulfanyl]acetic acid

ChemBase ID: 311505
Molecular Formular: C13H13NO2S
Molecular Mass: 247.31282
Monoisotopic Mass: 247.06669966
SMILES and InChIs

SMILES:
n1c2c(c(cc1SCC(=O)O)C)cc(cc2)C
Canonical SMILES:
OC(=O)CSc1cc(C)c2c(n1)ccc(c2)C
InChI:
InChI=1S/C13H13NO2S/c1-8-3-4-11-10(5-8)9(2)6-12(14-11)17-7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey:
ZJAGGHKSUVWJFT-UHFFFAOYSA-N

Cite this record

CBID:311505 http://www.chembase.cn/molecule-311505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4,6-dimethylquinolin-2-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(4,6-dimethylquinolin-2-yl)sulfanyl]acetic acid
Synonyms
[(4,6-dimethylquinolin-2-yl)thio]acetic acid
CAS Number
370848-09-2
MDL Number
MFCD02734700

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) 2.0199049  LogD (pH = 7.4) 0.38800657 
Log P 2.9685755  Molar Refractivity 69.3663 cm3
Polarizability 27.723505 Å3 Polar Surface Area 50.19 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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