Molecule

ID:12378

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey
RTQOANCZEAIDEZ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1F)Cl
Isomeric Smiles
c1c(cc(c(c1)CC#N)F)Cl
Calculated Properties
JChem
Acid pKa
12.134713
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4156895
LogD (pH = 7.4)
2.4156816
Log P
2.4156895
Molar Refractivity
41.3661
Polarizability
15.443634
Polar Surface Area
23.79
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
暂无数据
点击上传数据
References
Bioactivity
Navigation