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139264-66-7 molecular structure
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(4S)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one

ChemBase ID: 798742
Molecular Formular: C10H10N2O4
Molecular Mass: 222.1974
Monoisotopic Mass: 222.06405681
SMILES and InChIs

SMILES:
O1C(=O)N[C@H](C1)Cc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=C1OC[C@@H](N1)Cc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C10H10N2O4/c13-10-11-8(6-16-10)5-7-1-3-9(4-2-7)12(14)15/h1-4,8H,5-6H2,(H,11,13)/t8-/m0/s1
InChIKey:
CCEJPIYBVGYGEM-QMMMGPOBSA-N

Cite this record

CBID:798742 http://www.chembase.cn/molecule-798742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
IUPAC Traditional name
(4S)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
Synonyms
(s)-4-(4'-nitrobenzyl)-1,3-oxazolidine-2-one
CAS Number
139264-66-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.0165  H Acceptors
H Donor LogD (pH = 5.5) 1.6540394 
LogD (pH = 7.4) 1.6540302  Log P 1.6540395 
Molar Refractivity 54.3755 cm3 Polarizability 20.827715 Å3
Polar Surface Area 81.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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