Molecule

ID:52169

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O₂S
Molecular Mass
212.22902
Exact Mass
212.03679652
Charge
0
InChI
InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-3-1-2-4-6(5)11(12)13/h1-4H,8H2,(H2,9,10,14)
InChIKey
SCSGXHUQNKDYPY-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccccc1[N+](=O)[O-]
Isomeric Smiles
NNC(=S)Nc1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.699449
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4018626
LogD (pH = 7.4)
1.2447985
Log P
1.4107888
Molar Refractivity
59.3974
Polarizability
21.185143
Polar Surface Area
95.9
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