Molecule

ID:41823

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂
Molecular Mass
228.67696
Exact Mass
228.04542598
Charge
0
InChI
InChI=1S/C13H9ClN2/c14-13-8-4-7-12(16-13)11(9-15)10-5-2-1-3-6-10/h1-8,11H
InChIKey
GETLPXGITMSNKU-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccc(n1)Cl)c1ccccc1
Isomeric Smiles
n1c(C(c2ccccc2)C#N)cccc1Cl
Calculated Properties
JChem
Acid pKa
11.430349
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.338132
LogD (pH = 7.4)
3.3380926
Log P
3.3381329
Molar Refractivity
64.3516
Polarizability
24.466774
Polar Surface Area
36.68
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