Molecule

ID:54546

General Information
Structure
Molecular Formula
C₉H₄F₃N₃
Molecular Mass
211.1433696
Exact Mass
211.0357318
Charge
0
InChI
InChI=1S/C9H4F3N3/c10-9(11,12)7-4-15-8-5(1-2-14-8)6(7)3-13/h1-2,4H,(H,14,15)
InChIKey
MIYMIGHPGAEBEN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cnc2c1cc[nH]2)C(F)(F)F
Isomeric Smiles
c1(cnc2c(c1C#N)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.082625
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9557419
LogD (pH = 7.4)
1.955742
Log P
1.9557421
Molar Refractivity
46.6355
Polarizability
17.005968
Polar Surface Area
52.47
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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