Molecule

ID:33306

General Information
Structure
Molecular Formula
C₁₄H₂₀N₆O₂S
Molecular Mass
336.4126
Exact Mass
336.13684491
Charge
0
InChI
InChI=1S/C14H20N6O2S/c1-3-22-11-6-4-10(5-7-11)16-8-12-18-19-14(20(12)2)23-9-13(21)17-15/h4-7,16H,3,8-9,15H2,1-2H3,(H,17,21)
InChIKey
FXJTYQBLCNYSCP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NCc1nnc(n1C)SCC(=O)NN
Isomeric Smiles
n1(c(nnc1CNc1ccc(cc1)OCC)SCC(=O)NN)C
Calculated Properties
JChem
Acid pKa
11.962669
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.04715874
LogD (pH = 7.4)
-0.036890205
Log P
-0.036747165
Molar Refractivity
94.2416
Polarizability
34.387783
Polar Surface Area
107.09
Rotatable Bonds
8
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