Molecule

ID:100628

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₃IN
Molecular Mass
297.0157996
Exact Mass
296.92623176
Charge
0
InChI
InChI=1S/C8H3F3IN/c9-8(10,11)6-3-5(4-13)1-2-7(6)12/h1-3H
InChIKey
CDGNBOWOOHEOEK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)C(F)(F)F)I
Isomeric Smiles
FC(c1c(ccc(c1)C#N)I)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6361349
LogD (pH = 7.4)
3.6361349
Log P
3.6361349
Molar Refractivity
51.1158
Polarizability
18.913645
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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