Molecule

ID:8178

General Information
Structure
Molecular Formula
C₇H₆F₃N
Molecular Mass
161.1244496
Exact Mass
161.04523386
Charge
0
InChI
InChI=1S/C7H6F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H,3,11H2
InChIKey
BLJQJQNRXILVTA-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(F)c(cc1F)F
Isomeric Smiles
c1(c(cc(c(c1)CN)F)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.3187854
LogD (pH = 7.4)
0.11923247
Log P
1.5271201
Molar Refractivity
35.1806
Polarizability
12.90858
Polar Surface Area
26.02
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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