Molecule

ID:115500

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₆OS
Molecular Mass
310.41838
Exact Mass
310.15758035
Charge
0
InChI
InChI=1S/C13H22N6OS/c1-3-8-21-13-17-11(15-5-7-20-2)10-9-16-19(6-4-14)12(10)18-13/h9H,3-8,14H2,1-2H3,(H,15,17,18)
InChIKey
WRBVTYVUJDEAGR-UHFFFAOYSA-N
Canonic Smiles
CCCSc1nc(NCCOC)c2c(n1)n(CCN)nc2
Isomeric Smiles
c12c(c(nc(n1)SCCC)NCCOC)cnn2CCN
Calculated Properties
JChem
Acid pKa
17.500198
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.2504697
LogD (pH = 7.4)
-1.0108174
Log P
1.1697674
Molar Refractivity
99.4333
Polarizability
33.283726
Polar Surface Area
90.88
Rotatable Bonds
9
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