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162103571 molecular structure
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(3E)-7-chloro-3-(2-oxo-2-phenylethylidene)-1,2,3,4-tetrahydroquinoxalin-2-one

ChemBase ID: 71119
Molecular Formular: C16H11ClN2O2
Molecular Mass: 298.72374
Monoisotopic Mass: 298.05090528
SMILES and InChIs

SMILES:
[nH]1c(=O)/c(=C\C(=O)c2ccccc2)/[nH]c2ccc(cc12)Cl
Canonical SMILES:
Clc1ccc2c(c1)[nH]c(=O)/c(=C\C(=O)c1ccccc1)/[nH]2
InChI:
InChI=1S/C16H11ClN2O2/c17-11-6-7-12-13(8-11)19-16(21)14(18-12)9-15(20)10-4-2-1-3-5-10/h1-9,18H,(H,19,21)/b14-9+
InChIKey:
MJEQZGUYSNGRPW-NTEUORMPSA-N

Cite this record

CBID:71119 http://www.chembase.cn/molecule-71119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-7-chloro-3-(2-oxo-2-phenylethylidene)-1,2,3,4-tetrahydroquinoxalin-2-one
IUPAC Traditional name
(3E)-7-chloro-3-(2-oxo-2-phenylethylidene)-1,4-dihydroquinoxalin-2-one
Synonyms
7-Chloro-3-(2-oxo-2-phenyl-ethylidene)-3,4-dihydro-1H-quinoxalin-2-one
PubChem SID
162103571
PubChem CID
5384940

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 5384940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.730324  H Acceptors
H Donor LogD (pH = 5.5) 2.6940672 
LogD (pH = 7.4) 2.693877  Log P 2.6940696 
Molar Refractivity 85.4061 cm3 Polarizability 30.56734 Å3
Polar Surface Area 58.2 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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