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162103631 molecular structure
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4-{[(5-chloro-2-methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

ChemBase ID: 71539
Molecular Formular: C19H19ClN2O2
Molecular Mass: 342.81936
Monoisotopic Mass: 342.11350554
SMILES and InChIs

SMILES:
C12C3C=CC(C1C(=O)N(CNc1cc(ccc1C)Cl)C2=O)C1C3C1
Canonical SMILES:
O=C1C2C3C=CC(C2C(=O)N1CNc1cc(Cl)ccc1C)C1C3C1
InChI:
InChI=1S/C19H19ClN2O2/c1-9-2-3-10(20)6-15(9)21-8-22-18(23)16-11-4-5-12(14-7-13(11)14)17(16)19(22)24/h2-6,11-14,16-17,21H,7-8H2,1H3
InChIKey:
ICZYLVCRMQXESH-UHFFFAOYSA-N

Cite this record

CBID:71539 http://www.chembase.cn/molecule-71539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(5-chloro-2-methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
IUPAC Traditional name
4-{[(5-chloro-2-methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
Synonyms
2-{[(5-Chloro-2-methylphenyl)amino]methyl}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(3aH)-dione
PubChem SID
162103631
PubChem CID
3720412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3720412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.594734  H Acceptors
H Donor LogD (pH = 5.5) 2.6574535 
LogD (pH = 7.4) 2.6577845  Log P 2.6577888 
Molar Refractivity 93.7708 cm3 Polarizability 35.338154 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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