Molecule

ID:27918

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄S
Molecular Mass
192.24092
Exact Mass
192.04696728
Charge
0
InChI
InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-3-2-4-9-5-6/h2-5H,1H3,(H,11,13)
InChIKey
FTWADHGHCZRHFC-UHFFFAOYSA-N
Canonic Smiles
Cn1c(S)nnc1c1cccnc1
Isomeric Smiles
n1(c(nnc1S)c1cnccc1)C
Calculated Properties
JChem
Acid pKa
7.6792245
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6886216
LogD (pH = 7.4)
0.5273771
Log P
0.7025552
Molar Refractivity
64.5535
Polarizability
20.464539
Polar Surface Area
43.6
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