Molecule

ID:12548

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄S
Molecular Mass
178.21434
Exact Mass
178.03131721
Charge
0
InChI
InChI=1S/C7H6N4S/c8-7-11-10-6(12-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
InChIKey
MCYHQUZTYSVDHW-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)c1cccnc1
Isomeric Smiles
s1c(nnc1N)c1cnccc1
Calculated Properties
JChem
Acid pKa
14.702607
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.40103436
LogD (pH = 7.4)
0.41059023
Log P
0.41071376
Molar Refractivity
58.5076
Polarizability
17.772736
Polar Surface Area
64.69
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