Molecule

ID:71650

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂S
Molecular Mass
158.17834
Exact Mass
158.01499844
Charge
0
InChI
InChI=1S/C5H6N2O2S/c1-2-3(4(8)9)7-5(6)10-2/h1H3,(H2,6,7)(H,8,9)
InChIKey
BAANOAVDEBKXEY-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)C(=O)O)C
Isomeric Smiles
s1c(c(nc1N)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.4379194
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.57859206
LogD (pH = 7.4)
-2.1023943
Log P
0.54569095
Molar Refractivity
37.3806
Polarizability
13.529004
Polar Surface Area
76.21
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