Geometry & MOs

Info

ID:	133952
PubChem CID:	51619811
Reduced:	S2N3O4C24H34 (1)
Stoich.:	A2B3C4D24E34 (1)
Weight, g/mol:	388.203645
ΔH_f, kcal/mol:	-100.45
Dipole, Da:	7.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.100551
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-N-(4-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)CC(=O)N(CC3=CC=CS3)[C@H]4CCS(=O)(=O)C4

DOS

IR

Vibrations