|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
7
|
Hydrogen bond donors
|
3
|
Rotatable bonds
|
6
|
Topological polar surface area
|
160.49
|
Molecular weight
|
345.08
|
XLogP
|
-0.85
|
No. Lipinski's rules broken
|
0
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)O
|
Isomeric SMILES
|
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)O
|
InChI
|
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
|
InChI Key
|
HZSAJDVWZRBGIF-UHFFFAOYSA-O
|
|
|