Geometry & MOs

Info

ID:	134021
PubChem CID:	51626078
Reduced:	O4N6C24H31 (1)
Stoich.:	A4B6C24D31 (1)
Weight, g/mol:	375.20323
ΔH_f, kcal/mol:	16.69
Dipole, Da:	7.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767320
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)[C@@H](C2=C(C=CC(=C2)OC)OC)C3=NN=NN3CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations