Molecule

ID:7065

General Information
Structure
Molecular Formula
C₇H₆ClF₂N
Molecular Mass
177.5790464
Exact Mass
177.01568332
Charge
0
InChI
InChI=1S/C7H6ClF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H,3,11H2
InChIKey
VKKBGPPYRLLFIL-UHFFFAOYSA-N
Canonic Smiles
NCc1c(F)ccc(c1F)Cl
Isomeric Smiles
c1cc(c(c(c1F)CN)F)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.7157325
LogD (pH = 7.4)
0.8802548
Log P
1.9884628
Molar Refractivity
39.769
Polarizability
15.061844
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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