Geometry & MOs

Info

ID:	164871
PubChem CID:	74462764
Reduced:	O4N5C29H36 (1)
Stoich.:	A4B5C29D36 (1)
Weight, g/mol:	414.169678
ΔH_f, kcal/mol:	-95.88
Dipole, Da:	5.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.878423
Charge, e:	1

Chem-info

IUPAC name:

1-(2-chlorophenyl)-N-[6-(4-methylpiperazin-4-ium-1-yl)pyridin-3-yl]-5-oxopyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CCCNC(=O)C1=CC=CC=C1N2C(=O)C3(C4=C(CCN3C2=O)C5=C(N4)C=CC(=C5)OC)C

DOS

IR

Vibrations