Molecule

ID:100737

General Information
Structure
Molecular Formula
C₉H₅F₃O
Molecular Mass
186.1306096
Exact Mass
186.02924944
Charge
0
InChI
InChI=1S/C9H5F3O/c1-2-7-4-3-5-8(6-7)13-9(10,11)12/h1,3-6H
InChIKey
NWBWKSOPVZODSM-UHFFFAOYSA-N
Canonic Smiles
C#Cc1cccc(c1)OC(F)(F)F
Isomeric Smiles
O(c1cccc(c1)C#C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5551927
LogD (pH = 7.4)
3.5551927
Log P
3.5551927
Molar Refractivity
34.3006
Polarizability
14.793525
Polar Surface Area
9.23
Rotatable Bonds
2
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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