Molecule

ID:98153

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃N₃
Molecular Mass
177.1271496
Exact Mass
177.05138187
Charge
0
InChI
InChI=1S/C6H6F3N3/c7-6(8,9)3-1-4(10)5(11)12-2-3/h1-2H,10H2,(H2,11,12)
InChIKey
RNSZENVDZWTPPG-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cc1N)C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)N)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.067806244
LogD (pH = 7.4)
0.54995286
Log P
0.5700275
Molar Refractivity
39.5891
Polarizability
13.076601
Polar Surface Area
64.93
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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