Molecule

ID:41598

General Information
Structure
Molecular Formula
C₅H₅F₃N₂O
Molecular Mass
166.1012096
Exact Mass
166.03539745
Charge
0
InChI
InChI=1S/C5H5F3N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11)
InChIKey
QEHXHKNBIGEWIH-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(nn1C)O)(F)F
Isomeric Smiles
c1(n(nc(c1)O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.665864
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.486952
LogD (pH = 7.4)
1.3067149
Log P
1.4898477
Molar Refractivity
43.107
Polarizability
11.085102
Polar Surface Area
38.05
Rotatable Bonds
1
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