Molecule

ID:10873

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃S
Molecular Mass
279.31492
Exact Mass
279.06776229
Charge
0
InChI
InChI=1S/C12H13N3O3S/c1-8(2)6-15-11(9-4-3-5-18-9)13-14-12(15)19-7-10(16)17/h3-5H,1,6-7H2,2H3,(H,16,17)
InChIKey
GJLSYSQHYWGJCO-UHFFFAOYSA-N
Canonic Smiles
CC(=C)Cn1c(SCC(=O)O)nnc1c1ccco1
Isomeric Smiles
n1(c(nnc1SCC(=O)O)c1ccco1)CC(=C)C
Calculated Properties
JChem
Acid pKa
4.3112793
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.44264486
LogD (pH = 7.4)
-1.2980862
Log P
1.6567447
Molar Refractivity
83.5273
Polarizability
27.848198
Polar Surface Area
81.15
Rotatable Bonds
6
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