Geometry & MOs

Info

ID:	194084
PubChem CID:	78479271
Reduced:	BrO2N4C19H22 (1)
Stoich.:	AB2C4D19E22 (1)
Weight, g/mol:	392.209137
ΔH_f, kcal/mol:	21.4
Dipole, Da:	3.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.875988
Charge, e:	2

Chem-info

IUPAC name:

1-[(2-chlorophenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium

Drug info:

PubChemData

Smile

CC(=NNC(=O)C(C1=CC=NC=C1)[NH+]2CCOCC2)C3=CC=C(C=C3)Br

DOS

IR

Vibrations