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3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-N-methylbenzamide

ChemBase ID: 320711
Molecular Formular: C18H16N2O
Molecular Mass: 276.33244
Monoisotopic Mass: 276.12626314
SMILES and InChIs

SMILES:
C(=O)(N(C1Cc2c(C1)cccc2)C)c1cc(C#N)ccc1
Canonical SMILES:
N#Cc1cccc(c1)C(=O)N(C1Cc2c(C1)cccc2)C
InChI:
InChI=1S/C18H16N2O/c1-20(17-10-14-6-2-3-7-15(14)11-17)18(21)16-8-4-5-13(9-16)12-19/h2-9,17H,10-11H2,1H3
InChIKey:
ZBGGEYNLHHDWGU-UHFFFAOYSA-N

Cite this record

CBID:320711 http://www.chembase.cn/molecule-320711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-N-methylbenzamide
IUPAC Traditional name
3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-N-methylbenzamide
Synonyms
3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-N-methylbenzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.2401242  LogD (pH = 7.4) 3.2401242 
Log P 3.2401242  Molar Refractivity 82.9988 cm3
Polarizability 31.224714 Å3 Polar Surface Area 44.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -3.5 
Polar Surface Area 44.1 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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