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668467-91-2 molecular structure
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[(3E)-5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino acetate

ChemBase ID: 312988
Molecular Formular: C17H11Cl3N2O3
Molecular Mass: 397.63984
Monoisotopic Mass: 395.98352526
SMILES and InChIs

SMILES:
c1(ccc2c(c1)/C(=N\OC(=O)C)/C(=O)N2Cc1cc(ccc1Cl)Cl)Cl
Canonical SMILES:
CC(=O)O/N=C/1\c2cc(Cl)ccc2N(C1=O)Cc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C17H11Cl3N2O3/c1-9(23)25-21-16-13-7-12(19)3-5-15(13)22(17(16)24)8-10-6-11(18)2-4-14(10)20/h2-7H,8H2,1H3/b21-16+
InChIKey:
OPQRFPHLZZPCCH-LTGZKZEYSA-N

Cite this record

CBID:312988 http://www.chembase.cn/molecule-312988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3E)-5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino acetate
IUPAC Traditional name
[(3E)-5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino acetate
Synonyms
LDN-57444
CAS Number
668467-91-2

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7135 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5045896  LogD (pH = 7.4) 4.5045896 
Log P 4.5045896  Molar Refractivity 95.5911 cm3
Polarizability 36.808777 Å3 Polar Surface Area 58.97 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Proteasome expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

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REFERENCES

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PATENTS

PATENTS

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