Molecule
ID:113836
General Information
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c9-8-10-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2,(H2,9,10)
InChIKey
GAIRHYOGMGDIGP-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)cc1c(c2)OCO1
Isomeric Smiles
n1c(sc2c1cc1c(c2)OCO1)N
Calculated Properties
JChem
Acid pKa
16.599178
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4512963
LogD (pH = 7.4)
1.5899111
Log P
1.5920293
Molar Refractivity
47.0693
Polarizability
19.226301
Polar Surface Area
57.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...