Molecule

ID:100749

General Information
Structure
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Molecular Formula
C₉H₅F₃
Molecular Mass
170.1312096
Exact Mass
170.03433482
Charge
0
InChI
InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
InChIKey
XTKBMZQCDBHHKY-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccc(cc1)C(F)(F)F
Isomeric Smiles
FC(c1ccc(cc1)C#C)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.0019295
LogD (pH = 7.4)
3.0019295
Log P
3.0019295
Molar Refractivity
37.204
Polarizability
14.006696
Polar Surface Area
0.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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