Molecule

ID:116289

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂S
Molecular Mass
240.32348
Exact Mass
240.07211939
Charge
0
InChI
InChI=1S/C14H12N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,15,16)
InChIKey
WCTMSMWBZPBBIF-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CNc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.49306
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.992116
LogD (pH = 7.4)
3.994937
Log P
3.994973
Molar Refractivity
71.4084
Polarizability
28.222315
Polar Surface Area
24.92
Rotatable Bonds
3
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