Geometry & MOs

Info

ID:	173806
PubChem CID:	75686389
Reduced:	N3O3C28H30 (1)
Stoich.:	A3B3C28D30 (1)
Weight, g/mol:	422.244367
ΔH_f, kcal/mol:	7.93
Dipole, Da:	5.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.457404
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)CN4CC[NH+](CC4)CC=CC5=CC=CC=C5

DOS

IR

Vibrations