Geometry & MOs

Info

ID:	165177
PubChem CID:	74512265
Reduced:	SO2N3C23H28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	474.08509
ΔH_f, kcal/mol:	18.67
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.109167
Charge, e:	1

Chem-info

IUPAC name:

5-(4-bromophenyl)-N-[2-(4-methylpiperidin-1-ium-1-yl)-2-thiophen-2-ylethyl]-1,2-oxazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)C(CNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)C)C4=CC=CS4

DOS

IR

Vibrations