Molecule

ID:100321

General Information
Structure
Molecular Formula
C₆H₄ClF₂N
Molecular Mass
163.5524664
Exact Mass
163.00003325
Charge
0
InChI
InChI=1S/C6H4ClF2N/c7-6-4(9)1-3(8)2-5(6)10/h1-2H,10H2
InChIKey
XDHOQZCRADUDRI-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(N)c(c(c1)F)Cl
Isomeric Smiles
Nc1c(c(cc(c1)F)F)Cl
Calculated Properties
JChem
Acid pKa
18.488148
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.033759
LogD (pH = 7.4)
2.0337682
Log P
2.0337684
Molar Refractivity
35.996
Polarizability
12.927919
Polar Surface Area
26.02
Rotatable Bonds
0
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
暂无数据
点击上传数据
References
Bioactivity
Navigation