Molecule

ID:98996

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO
Molecular Mass
201.1452496
Exact Mass
201.04014848
Charge
0
InChI
InChI=1S/C9H6F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,6H2
InChIKey
ASHNFUJQYKNUCF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)OCC(F)(F)F
Isomeric Smiles
N#Cc1ccc(cc1)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.858776
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.626767
LogD (pH = 7.4)
2.626767
Log P
2.626767
Molar Refractivity
43.6929
Polarizability
15.931183
Polar Surface Area
33.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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