Molecule

ID:53151

General Information
Structure
Molecular Formula
C₆H₆F₃N₃
Molecular Mass
177.1271496
Exact Mass
177.05138187
Charge
0
InChI
InChI=1S/C6H6F3N3/c1-3-2-4(10)12-5(11-3)6(7,8)9/h2H,1H3,(H2,10,11,12)
InChIKey
DPJHXJVFHPVGKF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)nc(n1)C(F)(F)F
Isomeric Smiles
c1(cc(nc(n1)C(F)(F)F)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6654466
LogD (pH = 7.4)
1.6658171
Log P
1.6658218
Molar Refractivity
37.9623
Polarizability
12.855553
Polar Surface Area
51.8
Rotatable Bonds
1
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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