Geometry & MOs

Info

ID:	164849
PubChem CID:	74461686
Reduced:	N3O5H16C21 (1)
Stoich.:	A3B5C16D21 (1)
Weight, g/mol:	438.08509
ΔH_f, kcal/mol:	13.87
Dipole, Da:	8.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.062190
Charge, e:	1

Chem-info

IUPAC name:

2-(4-bromophenoxy)-N-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC2=CC=C(C=C2)OC3=C(C(=O)[NH+]4C=CC=CC4=N3)[N+](=O)[O-]

DOS

IR

Vibrations