Molecule

ID:9167

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)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKey
WZLPHJZVNJXHPV-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1)OC(F)(F)F
Isomeric Smiles
c1cc(cc(c1)CC#N)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
13.726614
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1000545
LogD (pH = 7.4)
3.1000543
Log P
3.1000545
Molar Refractivity
39.4152
Polarizability
15.803446
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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