Molecule

ID:10164

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)6-2-1-5(3-11)4-12-6/h1-2,4H,3,11H2
InChIKey
XPXVAYGVYBQKDE-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(nc1)C(F)(F)F
Isomeric Smiles
c1c(ncc(c1)CN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7854925
LogD (pH = 7.4)
-0.5503846
Log P
1.1450406
Molar Refractivity
37.9762
Polarizability
14.002734
Polar Surface Area
38.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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