Molecule

ID:22508

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₂S
Molecular Mass
269.36316
Exact Mass
269.11979786
Charge
0
InChI
InChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)11-9-10(13)3-4-12(11)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3
InChIKey
DOUDCOIBGXDQBS-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1cc(N)ccc1S(=O)(=O)C
Isomeric Smiles
Nc1cc(c(cc1)S(=O)(=O)C)N1CCN(CC1)C
Calculated Properties
JChem
Acid pKa
19.748777
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.39405125
LogD (pH = 7.4)
-0.06648737
Log P
-0.060208157
Molar Refractivity
75.2407
Polarizability
28.601133
Polar Surface Area
66.64
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