Molecule

ID:9168

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)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKey
LYFCAROXYJTUQF-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)CC#N)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
14.070444
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1000545
LogD (pH = 7.4)
3.1000545
Log P
3.1000545
Molar Refractivity
39.4152
Polarizability
15.80342
Polar Surface Area
33.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation