Molecule

ID:63129

General Information
Structure
Molecular Formula
C₈H₉F₃N₂
Molecular Mass
190.1656696
Exact Mass
190.07178296
Charge
0
InChI
InChI=1S/C8H9F3N2/c9-8(10,11)7-3-1-2-6(4-7)5-13-12/h1-4,13H,5,12H2
InChIKey
ZWJSVMVEQWKXJZ-UHFFFAOYSA-N
Canonic Smiles
NNCc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(ccc1)CNN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6032853
LogD (pH = 7.4)
1.7892367
Log P
1.7922074
Molar Refractivity
55.482
Polarizability
16.132568
Polar Surface Area
38.05
Rotatable Bonds
3
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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