Geometry & MOs

Info

ID:	196726
PubChem CID:	78870100
Reduced:	BrON2C14H23 (1)
Stoich.:	ABC2D14E23 (1)
Weight, g/mol:	418.211724
ΔH_f, kcal/mol:	-22.96
Dipole, Da:	4.02
IP(EA), eV:	-8.99(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-cyanopyridin-2-yl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CN(CCCNCC1=CC=C(C=C1)Br)CCOC

DOS

IR

Vibrations