Molecule

ID:99954

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)6-2-1-3-7-5(6)4-12-13-7/h1-4H,(H,12,13)
InChIKey
KCWIWQGNCLKDJZ-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc2c1cn[nH]2)(F)F
Isomeric Smiles
[nH]1c2c(c(ccc2)C(F)(F)F)cn1
Calculated Properties
JChem
Acid pKa
13.290597
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1741433
LogD (pH = 7.4)
2.1741555
Log P
2.1741562
Molar Refractivity
42.0468
Polarizability
15.716519
Polar Surface Area
28.68
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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