Geometry & MOs

Info

ID:	145072
PubChem CID:	53456532
Reduced:	NSO3H8C11 (1)
Stoich.:	ABC3D8E11 (1)
Weight, g/mol:	381.217818
ΔH_f, kcal/mol:	-83.95
Dipole, Da:	1.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829485
Charge, e:	1

Chem-info

IUPAC name:

(3,5-dimethoxy-4-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C1CC2(N(C1=O)C3=CC=CC=C3S2)C(=O)[O-]

DOS

IR

Vibrations