Molecule

ID:9011

General Information
Structure
MolImage
Molecular Formula
C₇H₄Cl₂F₃N
Molecular Mass
230.0145696
Exact Mass
228.96728915
Charge
0
InChI
InChI=1S/C7H4Cl2F3N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
InChIKey
OCJPQZFOBGQYEA-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)C(F)(F)F)N
Isomeric Smiles
c1(cc(cc(c1N)Cl)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.038162
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2302551
LogD (pH = 7.4)
3.2302577
Log P
3.2302577
Molar Refractivity
46.3417
Polarizability
16.668436
Polar Surface Area
26.02
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