Molecule
ID:114319
General Information
Molecular Formula
C₈H₆N₂OS
Molecular Mass
178.21104
Exact Mass
178.02008382
Charge
0
InChI
InChI=1S/C8H6N2OS/c11-8-4-6(9-5-10-8)7-2-1-3-12-7/h1-5H,(H,9,10,11)
InChIKey
BDPBCAUQPGNSHX-UHFFFAOYSA-N
Canonic Smiles
Oc1ncnc(c1)c1cccs1
Isomeric Smiles
c1c(c2sccc2)ncnc1O
Calculated Properties
JChem
Acid pKa
12.100247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1508508
LogD (pH = 7.4)
2.150843
Log P
2.1508515
Molar Refractivity
46.6708
Polarizability
18.759098
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...