Geometry & MOs

Info

ID:	41157
PubChem CID:	8145376
Reduced:	NOC21H27 (1)
Stoich.:	ABC21D27 (1)
Weight, g/mol:	383.233468
ΔH_f, kcal/mol:	-11.44
Dipole, Da:	3.9
IP(EA), eV:	-8.68(0.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)C2[C@@H]3[C@@H]2CC/C=C\CC/C=C/CC3

DOS

IR

Vibrations