Molecule

ID:29925

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClF₃NO₂
Molecular Mass
225.5524296
Exact Mass
224.98044068
Charge
0
InChI
InChI=1S/C7H3ClF3NO2/c8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h1-2H,(H,13,14)
InChIKey
RMSKYTKOFDQVEL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cnc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(C(F)(F)F)cnc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5925038
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2126131
LogD (pH = 7.4)
-1.2304231
Log P
2.1152267
Molar Refractivity
42.9971
Polarizability
15.375685
Polar Surface Area
50.19
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