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459421-23-9 molecular structure
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2-{[2,5-dioxo-1-(propan-2-yl)pyrrolidin-3-yl]sulfanyl}benzoic acid

ChemBase ID: 311816
Molecular Formular: C14H15NO4S
Molecular Mass: 293.3382
Monoisotopic Mass: 293.07217897
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1=O)Sc1c(C(=O)O)cccc1)C(C)C
Canonical SMILES:
CC(N1C(=O)CC(C1=O)Sc1ccccc1C(=O)O)C
InChI:
InChI=1S/C14H15NO4S/c1-8(2)15-12(16)7-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,18,19)
InChIKey:
MRIQQRXUKPABAK-UHFFFAOYSA-N

Cite this record

CBID:311816 http://www.chembase.cn/molecule-311816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2,5-dioxo-1-(propan-2-yl)pyrrolidin-3-yl]sulfanyl}benzoic acid
IUPAC Traditional name
2-[(1-isopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid
Synonyms
2-[(1-isopropyl-2,5-dioxopyrrolidin-3-yl)thio]benzoic acid
CAS Number
459421-23-9
MDL Number
MFCD02970589

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) -0.3468595  LogD (pH = 7.4) -1.6518545 
Log P 1.7547181  Molar Refractivity 75.6431 cm3
Polarizability 29.200678 Å3 Polar Surface Area 74.68 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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