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883500-88-7 molecular structure
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7-fluoro-1H-indole-5-carbonitrile

ChemBase ID: 99365
Molecular Formular: C9H5FN2
Molecular Mass: 160.1478032
Monoisotopic Mass: 160.04367639
SMILES and InChIs

SMILES:
[nH]1c2c(cc(cc2F)C#N)cc1
Canonical SMILES:
N#Cc1cc(F)c2c(c1)cc[nH]2
InChI:
InChI=1S/C9H5FN2/c10-8-4-6(5-11)3-7-1-2-12-9(7)8/h1-4,12H
InChIKey:
XPJWXNPTGJIGIL-UHFFFAOYSA-N

Cite this record

CBID:99365 http://www.chembase.cn/molecule-99365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-1H-indole-5-carbonitrile
IUPAC Traditional name
7-fluoro-1H-indole-5-carbonitrile
Synonyms
5-Cyano-7-fluoro-1H-indole
7-Fluoro-1H-indole-5-carbonitrile
CAS Number
883500-88-7
PubChem SID
162085633
PubChem CID
3864728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 3864728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.47155  H Acceptors
H Donor LogD (pH = 5.5) 2.070806 
LogD (pH = 7.4) 2.0708058  Log P 2.070806 
Molar Refractivity 43.0825 cm3 Polarizability 17.014341 Å3
Polar Surface Area 39.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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