Molecule

ID:94677

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃N
Molecular Mass
189.1776096
Exact Mass
189.07653399
Charge
0
InChI
InChI=1S/C9H10F3N/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8H,6,13H2
InChIKey
ISYDGOJLGJTVQL-UHFFFAOYSA-N
Canonic Smiles
NC(C(F)(F)F)Cc1ccccc1
Isomeric Smiles
NC(Cc1ccccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.48043
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2585096
LogD (pH = 7.4)
2.4003932
Log P
2.4025388
Molar Refractivity
44.4067
Polarizability
16.543411
Polar Surface Area
26.02
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
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Molecule Details
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References
Bioactivity
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