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91891-24-6 molecular structure
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1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 13516
Molecular Formular: C11H11NO4
Molecular Mass: 221.20934
Monoisotopic Mass: 221.06880784
SMILES and InChIs

SMILES:
C1C(CN(C1=O)c1cc(ccc1)O)C(=O)O
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)c1cccc(c1)O
InChI:
InChI=1S/C11H11NO4/c13-9-3-1-2-8(5-9)12-6-7(11(15)16)4-10(12)14/h1-3,5,7,13H,4,6H2,(H,15,16)
InChIKey:
SSCXSGYHQKJLBC-UHFFFAOYSA-N

Cite this record

CBID:13516 http://www.chembase.cn/molecule-13516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
1-(3-Hydroxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
CAS Number
91891-24-6
MDL Number
MFCD02197523
PubChem SID
160976823
PubChem CID
2927160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2927160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8014226  H Acceptors
H Donor LogD (pH = 5.5) -1.3237917 
LogD (pH = 7.4) -2.8912141  Log P 0.37711188 
Molar Refractivity 54.999 cm3 Polarizability 21.200155 Å3
Polar Surface Area 77.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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