Geometry & MOs

Info

ID:	155259
PubChem CID:	56324597
Reduced:	SN3O5C19H23 (1)
Stoich.:	AB3C5D19E23 (1)
Weight, g/mol:	391.16444
ΔH_f, kcal/mol:	-98.62
Dipole, Da:	5.08
IP(EA), eV:	-8.99(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(5-nitropyridin-2-yl)piperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CSCC(=O)NC(C#N)C2=CC(=C(C(=C2)OC)OC)OC

DOS

IR

Vibrations