Molecule

ID:71671

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₅S
Molecular Mass
231.27696
Exact Mass
231.05786631
Charge
0
InChI
InChI=1S/C10H9N5S/c16-10-12-9(13-14-10)5-15-6-11-7-3-1-2-4-8(7)15/h1-4,6H,5H2,(H2,12,13,14,16)
InChIKey
SZUHQVSECOFEEA-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc([nH]1)Cn1cnc2c1cccc2
Isomeric Smiles
[nH]1c(nnc1Cn1cnc2c1cccc2)S
Calculated Properties
JChem
Acid pKa
7.751069
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6905527
LogD (pH = 7.4)
0.7991914
Log P
0.97935516
Molar Refractivity
64.4589
Polarizability
24.998508
Polar Surface Area
59.39
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