Molecule

ID:28622

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₅S
Molecular Mass
288.32014
Exact Mass
288.07799262
Charge
0
InChI
InChI=1S/C11H16N2O5S/c1-7-10(8(2)18-12-7)19(16,17)13-5-3-4-9(6-13)11(14)15/h9H,3-6H2,1-2H3,(H,14,15)
InChIKey
MQKWINZYXWOOAG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
Isomeric Smiles
S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.7724166
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7779077
LogD (pH = 7.4)
-3.3237953
Log P
-0.048876286
Molar Refractivity
67.4204
Polarizability
26.18564
Polar Surface Area
100.71
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