Molecule

ID:34369

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃N₃
Molecular Mass
177.1271496
Exact Mass
177.05138187
Charge
0
InChI
InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)
InChIKey
CNTCLEOUAMWZGS-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N)nc(c1)C(F)(F)F
Isomeric Smiles
c1c(nc(nc1C)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.330454
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2883319
LogD (pH = 7.4)
1.2945842
Log P
1.2946645
Molar Refractivity
37.5619
Polarizability
12.855199
Polar Surface Area
51.8
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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