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162103518 molecular structure
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(3Z)-5-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one

ChemBase ID: 71109
Molecular Formular: C14H7Cl3N2O2
Molecular Mass: 341.57658
Monoisotopic Mass: 339.95731051
SMILES and InChIs

SMILES:
N1C(=O)/C(=N\c2cc(c(c(c2)Cl)O)Cl)/c2cc(ccc12)Cl
Canonical SMILES:
Clc1ccc2c(c1)/C(=N/c1cc(Cl)c(c(c1)Cl)O)/C(=O)N2
InChI:
InChI=1S/C14H7Cl3N2O2/c15-6-1-2-11-8(3-6)12(14(21)19-11)18-7-4-9(16)13(20)10(17)5-7/h1-5,20H,(H,18,19,21)
InChIKey:
XOIWJYFGBIXWQS-UHFFFAOYSA-N

Cite this record

CBID:71109 http://www.chembase.cn/molecule-71109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-5-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
(3Z)-5-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)imino]-1H-indol-2-one
Synonyms
5-Chloro-3-(3,5-dichloro-4-hydroxy-phenylimino)-1,3-dihydro-indol-2-one
PubChem SID
162103518
PubChem CID
68356353

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 68356353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7025743  H Acceptors
H Donor LogD (pH = 5.5) 4.4127 
LogD (pH = 7.4) 3.0667174  Log P 4.621871 
Molar Refractivity 85.6159 cm3 Polarizability 31.1462 Å3
Polar Surface Area 61.69 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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