Molecule

ID:83993

General Information
Structure
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-6-7(4-5)10-13-9-6/h2-4H,1H3
InChIKey
LRMFSMKHXKDUDG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)nsn2
Isomeric Smiles
s1nc2c(n1)ccc(c2)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1203518
LogD (pH = 7.4)
2.1203518
Log P
2.1203518
Molar Refractivity
48.5657
Polarizability
19.240389
Polar Surface Area
52.08
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