Molecule

ID:100725

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO
Molecular Mass
201.1452496
Exact Mass
201.04014848
Charge
0
InChI
InChI=1S/C9H6F3NO/c1-14-8-3-6(5-13)2-7(4-8)9(10,11)12/h2-4H,1H3
InChIKey
DSMSXBUFGYTQPM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C#N)cc(c1)C(F)(F)F
Isomeric Smiles
N#Cc1cc(cc(c1)C(F)(F)F)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5495193
LogD (pH = 7.4)
2.5495193
Log P
2.5495193
Molar Refractivity
44.2165
Polarizability
15.917064
Polar Surface Area
33.02
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
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Molecule Details
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References
Bioactivity
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