Geometry & MOs

Info

ID:	165729
PubChem CID:	74587816
Reduced:	N4O4C17H21 (1)
Stoich.:	A4B4C17D21 (1)
Weight, g/mol:	345.217818
ΔH_f, kcal/mol:	-87.08
Dipole, Da:	4.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795271
Charge, e:	1

Chem-info

IUPAC name:

2-[1-[(3-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2C3=C(CCN2C(=O)NCC(=O)OC)N=C[NH2+]3

DOS

IR

Vibrations