Molecule

ID:70413

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₃N
Molecular Mass
219.5909096
Exact Mass
219.00626151
Charge
0
InChI
InChI=1S/C9H5ClF3N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
InChIKey
MLJVBFZNPNMMCP-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1C(F)(F)F)Cl
Isomeric Smiles
C(#N)Cc1c(cc(cc1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.846428
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1508362
LogD (pH = 7.4)
3.1508346
Log P
3.1508362
Molar Refractivity
47.1234
Polarizability
17.00631
Polar Surface Area
23.79
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
暂无数据
点击上传数据
References
Bioactivity
Navigation