Molecule
ID:114212
General Information
Molecular Formula
C₈H₆N₂OS
Molecular Mass
178.21104
Exact Mass
178.02008382
Charge
0
InChI
InChI=1S/C8H6N2OS/c11-8-2-1-7(9-10-8)6-3-4-12-5-6/h1-5H,(H,10,11)
InChIKey
USSZYBGSHQIXSX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1cscc1
Isomeric Smiles
n1nc(ccc1c1cscc1)O
Calculated Properties
JChem
Acid pKa
8.369098
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8796201
LogD (pH = 7.4)
1.8365499
Log P
1.8802133
Molar Refractivity
47.9288
Polarizability
18.759928
Polar Surface Area
46.01
Rotatable Bonds
1
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...