Molecule

ID:113140

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂S
Molecular Mass
162.21164
Exact Mass
162.0251692
Charge
0
InChI
InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChIKey
TWWNPUZQYVWXJY-UHFFFAOYSA-N
Canonic Smiles
Sc1ncnc2c1cccc2
Isomeric Smiles
c12c(ncnc1cccc2)S
Calculated Properties
JChem
Acid pKa
7.7533255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1103895
LogD (pH = 7.4)
1.9605331
Log P
2.1127272
Molar Refractivity
47.1238
Polarizability
19.152159
Polar Surface Area
25.78
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