Molecule

ID:71674

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c11-6-4-2-1-3-5(6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
InChIKey
HMIBKGQKYCFESO-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccccc1O
Isomeric Smiles
o1c(nnc1c1c(cccc1)O)S
Calculated Properties
JChem
Acid pKa
6.9420066
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4384854
LogD (pH = 7.4)
0.88708633
Log P
1.4533477
Molar Refractivity
61.5492
Polarizability
19.42311
Polar Surface Area
59.15
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