|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
4
|
Hydrogen bond donors
|
2
|
Rotatable bonds
|
2
|
Topological polar surface area
|
80.57
|
Molecular weight
|
404.02
|
XLogP
|
3.57
|
No. Lipinski's rules broken
|
0
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
Brc1ccc(cc1)C1Nc2ccc(cc2C2C1CC=C2)S(=O)(=O)N
|
Isomeric SMILES
|
Brc1ccc(cc1)C1Nc2ccc(cc2C2C1CC=C2)S(=O)(=O)N
|
InChI
|
InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)
|
InChI Key
|
YNCXHXYZTLIZTO-UHFFFAOYSA-N
|
|
|