Molecule

ID:63730

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₂
Molecular Mass
176.1390896
Exact Mass
176.05613289
Charge
0
InChI
InChI=1S/C7H7F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h4,6,12H,1-2H2
InChIKey
ITPHFEKXAAEMQS-UHFFFAOYSA-N
Canonic Smiles
N#CC1=CNCCC1C(F)(F)F
Isomeric Smiles
FC(C1C(=CNCC1)C#N)(F)F
Calculated Properties
JChem
Acid pKa
14.254815
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.89315534
LogD (pH = 7.4)
0.8934458
Log P
0.89344954
Molar Refractivity
37.3135
Polarizability
13.156397
Polar Surface Area
35.82
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
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Molecule Details
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References
Bioactivity
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