Molecule

ID:71644

General Information
Structure
MolImage
Molecular Formula
C₆H₈F₃N₃O
Molecular Mass
195.1424296
Exact Mass
195.06194655
Charge
0
InChI
InChI=1S/C6H8F3N3O/c1-3-4(10-2)11-5(12-13-3)6(7,8)9/h3H,1-2H3,(H,10,11,12)
InChIKey
JEAMWJXRFXGHEU-UHFFFAOYSA-N
Canonic Smiles
CNC1=NC(=NOC1C)C(F)(F)F
Isomeric Smiles
O1N=C(N=C(C1C)NC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7095922
LogD (pH = 7.4)
0.70981383
Log P
0.70981663
Molar Refractivity
38.2346
Polarizability
14.033034
Polar Surface Area
45.98
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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