Molecule

ID:59996

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₄S
Molecular Mass
268.28898
Exact Mass
268.05177787
Charge
0
InChI
InChI=1S/C11H12N2O4S/c14-11(15)5-6-18(16,17)7-10-12-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15)
InChIKey
MCFPIFKHHQATFA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)CS(=O)(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6848488
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6492525
LogD (pH = 7.4)
-3.1305256
Log P
-1.1424223
Molar Refractivity
63.8351
Polarizability
26.731533
Polar Surface Area
100.12
Rotatable Bonds
5
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