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63674-54-4 molecular structure
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1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 312553
Molecular Formular: C14H17NO3
Molecular Mass: 247.28968
Monoisotopic Mass: 247.12084341
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1c(cccc1CC)C
Canonical SMILES:
CCc1cccc(c1N1CC(CC1=O)C(=O)O)C
InChI:
InChI=1S/C14H17NO3/c1-3-10-6-4-5-9(2)13(10)15-8-11(14(17)18)7-12(15)16/h4-6,11H,3,7-8H2,1-2H3,(H,17,18)
InChIKey:
VOEGRWXDUVMFJV-UHFFFAOYSA-N

Cite this record

CBID:312553 http://www.chembase.cn/molecule-312553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(2-ethyl-6-methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid
CAS Number
63674-54-4
MDL Number
MFCD04989711

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) 1.0385914  LogD (pH = 7.4) -0.7207019 
Log P 2.1520886  Molar Refractivity 67.7015 cm3
Polarizability 25.899738 Å3 Polar Surface Area 57.61 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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