Molecule

ID:28381

General Information
Structure
MolImage
Molecular Formula
C₆H₇F₃N₄
Molecular Mass
192.1417896
Exact Mass
192.0622809
Charge
0
InChI
InChI=1S/C6H7F3N4/c1-3-2-4(6(7,8)9)12-5(11-3)13-10/h2H,10H2,1H3,(H,11,12,13)
InChIKey
JDRUGMLGGKVKNC-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(C)cc(n1)C(F)(F)F
Isomeric Smiles
C(c1nc(nc(c1)C)NN)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.242106
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2776737
LogD (pH = 7.4)
1.5058908
Log P
1.515233
Molar Refractivity
42.5682
Polarizability
14.272861
Polar Surface Area
63.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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