Geometry & MOs

Info

ID:	37843
PubChem CID:	8025053
Reduced:	SN2C20H27 (1)
Stoich.:	AB2C20D27 (1)
Weight, g/mol:	396.99883
ΔH_f, kcal/mol:	28.41
Dipole, Da:	3.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753743
Charge, e:	1

Chem-info

IUPAC name:

4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide

Drug info:

PubChemData

Smile

C1C[C@@H]2[C@H](C1)[C@@H]3C[C@@H]2C[C@H]3[NH2+]CCSCC4=CC=CC=C4C#N

DOS

IR

Vibrations