Molecule

ID:9225

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO
Molecular Mass
189.1345496
Exact Mass
189.04014848
Charge
0
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey
XBGXGCOLWCMVOI-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c(C(=O)N)cccc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.135733
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7017341
LogD (pH = 7.4)
1.7017347
Log P
1.7017345
Molar Refractivity
41.1101
Polarizability
14.462452
Polar Surface Area
43.09
Rotatable Bonds
2
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