Geometry & MOs

Info

ID:	175168
PubChem CID:	75863493
Reduced:	BrN2O2C21H24 (1)
Stoich.:	AB2C2D21E24 (1)
Weight, g/mol:	367.216772
ΔH_f, kcal/mol:	-24.39
Dipole, Da:	6.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.010897
Charge, e:	1

Chem-info

IUPAC name:

N-ethyl-N-[4-[[4-(oxolan-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CC2=CC(=CC=C2)C(=O)NC3CCOC4=C3C=C(C=C4)Br

DOS

IR

Vibrations