Molecule

ID:33023

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂
Molecular Mass
186.1339096
Exact Mass
186.04048283
Charge
0
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-3-5-1-2-12-7(5)13-4-6/h1-4H,(H,12,13)
InChIKey
KHAGHXUTEFDDOD-UHFFFAOYSA-N
Canonic Smiles
FC(c1cnc2c(c1)cc[nH]2)(F)F
Isomeric Smiles
c1c(cnc2c1cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.297869
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0970373
LogD (pH = 7.4)
2.099613
Log P
2.0996459
Molar Refractivity
40.9139
Polarizability
15.125272
Polar Surface Area
28.68
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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