Molecule

ID:99726

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃N₂
Molecular Mass
214.1870696
Exact Mass
214.07178296
Charge
0
InChI
InChI=1S/C10H9F3N2/c11-10(12,13)6-5-9-14-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,14,15)
InChIKey
CTQUSTCXWAUNOW-UHFFFAOYSA-N
Canonic Smiles
FC(CCc1nc2c([nH]1)cccc2)(F)F
Isomeric Smiles
[nH]1c2ccccc2nc1CCC(F)(F)F
Calculated Properties
JChem
Acid pKa
12.485304
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0753965
LogD (pH = 7.4)
2.6970594
Log P
2.7178347
Molar Refractivity
49.4204
Polarizability
19.283072
Polar Surface Area
28.68
Rotatable Bonds
3
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
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References
Bioactivity
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