Molecule

ID:35074

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₆S
Molecular Mass
341.3397
Exact Mass
341.06815622
Charge
0
InChI
InChI=1S/C13H15N3O6S/c1-14(7-11(17)18)23(21,22)8-4-5-10-9(6-8)12(19)16(3)13(20)15(10)2/h4-6H,7H2,1-3H3,(H,17,18)
InChIKey
PNUVYRXYVAFPPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)n2C)C)C
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)N(CC(=O)O)C)cc2)C)C
Calculated Properties
JChem
Acid pKa
2.6068602
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.4373696
LogD (pH = 7.4)
-4.1403756
Log P
-0.6339441
Molar Refractivity
79.8246
Polarizability
30.725721
Polar Surface Area
115.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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