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330832-52-5 molecular structure
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3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propanoic acid

ChemBase ID: 311506
Molecular Formular: C14H15NO2S
Molecular Mass: 261.3394
Monoisotopic Mass: 261.08234973
SMILES and InChIs

SMILES:
n1c2c(c(cc1SCCC(=O)O)C)cc(cc2)C
Canonical SMILES:
OC(=O)CCSc1cc(C)c2c(n1)ccc(c2)C
InChI:
InChI=1S/C14H15NO2S/c1-9-3-4-12-11(7-9)10(2)8-13(15-12)18-6-5-14(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKey:
DZGHJKPVJUIMED-UHFFFAOYSA-N

Cite this record

CBID:311506 http://www.chembase.cn/molecule-311506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propanoic acid
IUPAC Traditional name
3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propanoic acid
Synonyms
3-[(4,6-dimethylquinolin-2-yl)thio]propanoic acid
CAS Number
330832-52-5
MDL Number
MFCD02734701

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) 2.7354698  LogD (pH = 7.4) 1.0220029 
Log P 3.514062  Molar Refractivity 73.9673 cm3
Polarizability 29.566214 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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