Molecule
ID:100643
General Information
Molecular Formula
C₈H₅ClF₂O
Molecular Mass
190.5745064
Exact Mass
189.9996989
Charge
0
InChI
InChI=1S/C8H5ClF2O/c9-8(12)4-5-3-6(10)1-2-7(5)11/h1-3H,4H2
InChIKey
LQGHDMOEOHWRGX-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1CC(=O)Cl)F
Isomeric Smiles
O=C(Cc1c(ccc(c1)F)F)Cl
Calculated Properties
JChem
Acid pKa
12.601634
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4297276
LogD (pH = 7.4)
2.429725
Log P
2.4297276
Molar Refractivity
41.6569
Polarizability
15.498291
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...