Geometry & MOs

Info

ID:	174221
PubChem CID:	75743216
Reduced:	O3N6C26H31 (1)
Stoich.:	A3B6C26D31 (1)
Weight, g/mol:	467.240679
ΔH_f, kcal/mol:	63.38
Dipole, Da:	6.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.138211
Charge, e:	1

Chem-info

IUPAC name:

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2,5-dimethoxyphenyl)methyl]-4-ethylpiperazin-4-ium

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(C2=NN=NN2CC3=CC=CO3)N4CC[NH+](CC4)CC5=CC=CC=C5)OC

DOS

IR

Vibrations