Molecule

ID:101045

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄OS
Molecular Mass
196.22962
Exact Mass
196.0418819
Charge
0
InChI
InChI=1S/C7H8N4OS/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2/h3,12H,1-2H3
InChIKey
ATSUZWSBVKDCRP-UHFFFAOYSA-N
Canonic Smiles
CSc1nn2c(n1)nc(cc2O)C
Isomeric Smiles
n12c(nc(n2)SC)nc(cc1O)C
Calculated Properties
JChem
Acid pKa
8.240386
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4358754
LogD (pH = 7.4)
1.3790859
Log P
1.4366516
Molar Refractivity
62.1355
Polarizability
18.867538
Polar Surface Area
63.31
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