Molecule

ID:8775

General Information
Structure
Molecular Formula
C₇H₇F₃N₂
Molecular Mass
176.1390896
Exact Mass
176.05613289
Charge
0
InChI
InChI=1S/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2
InChIKey
KZSXRDLXTFEHJM-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(N)cc(c1)N)(F)F
Isomeric Smiles
c1(cc(cc(c1)C(F)(F)F)N)N
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1746104
LogD (pH = 7.4)
1.1930028
Log P
1.1932424
Molar Refractivity
41.4325
Polarizability
13.840265
Polar Surface Area
52.04
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
References
Bioactivity
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