Molecule

ID:99852

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂
Molecular Mass
162.1125096
Exact Mass
162.04048283
Charge
0
InChI
InChI=1S/C6H5F3N2/c7-3-1-4(8)6(11-10)5(9)2-3/h1-2,11H,10H2
InChIKey
KSKADWHKCXNUAA-UHFFFAOYSA-N
Canonic Smiles
NNc1c(F)cc(cc1F)F
Isomeric Smiles
N(c1c(cc(cc1F)F)F)N
Calculated Properties
JChem
Acid pKa
13.175102
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.75747
LogD (pH = 7.4)
1.7925277
Log P
1.7929943
Molar Refractivity
36.4139
Polarizability
12.223003
Polar Surface Area
38.05
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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