Geometry & MOs

Info

ID:	123366
PubChem CID:	50844154
Reduced:	ON3H19C21 (1)
Stoich.:	AB3C19D21 (1)
Weight, g/mol:	400.193297
ΔH_f, kcal/mol:	46.43
Dipole, Da:	6.75
IP(EA), eV:	-8.47(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-(dimethylamino)ethylsulfanyl]pyridin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CCN1C2=C(CN(CC2)C(=O)C3=CC=C(C=C3)C#N)C4=CC=CC=C41

DOS

IR

Vibrations