Molecule

ID:58941

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄OS
Molecular Mass
220.25102
Exact Mass
220.0418819
Charge
0
InChI
InChI=1S/C9H8N4OS/c1-6(14)7-2-4-8(5-3-7)13-9(15)10-11-12-13/h2-5H,1H3,(H,10,12,15)
InChIKey
PPXPYMBLZCFXBJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)n1nnnc1S
Isomeric Smiles
n1nn(c(n1)S)c1ccc(cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
7.304023
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3392637
LogD (pH = 7.4)
1.0139513
Log P
1.3457749
Molar Refractivity
60.8788
Polarizability
22.476217
Polar Surface Area
60.67
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