Molecule

ID:7580

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇F₃N₂O₂
Molecular Mass
256.1806896
Exact Mass
256.04596213
Charge
0
InChI
InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKey
SMPJBTIFNUUWGQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
Isomeric Smiles
c1cccc(c1)n1c(c(cn1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.2905405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32161188
LogD (pH = 7.4)
-0.9138206
Log P
2.5144968
Molar Refractivity
57.5271
Polarizability
20.98311
Polar Surface Area
55.12
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