Molecule

ID:38044

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₄
Molecular Mass
216.1631896
Exact Mass
216.0622809
Charge
0
InChI
InChI=1S/C8H7F3N4/c9-8(10,11)6-1-2-13-7-5(3-12)4-14-15(6)7/h4,6,13H,1-2H2
InChIKey
YTBDJQJHTBGQDN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn2c1NCCC2C(F)(F)F
Isomeric Smiles
n12c(c(cn1)C#N)NCCC2C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7223379
LogD (pH = 7.4)
0.72256637
Log P
0.7225693
Molar Refractivity
58.1468
Polarizability
16.259604
Polar Surface Area
53.64
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
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References
Bioactivity
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