Geometry & MOs

Info

ID:	44552
PubChem CID:	10504026
Reduced:	INOC13H17 (1)
Stoich.:	ABCD13E17 (1)
Weight, g/mol:	456.11609
ΔH_f, kcal/mol:	-9.64
Dipole, Da:	2.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812605
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-bromobenzoyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

Drug info:

PubChemData

Smile

CCC1=[N+](CC(O1)CI)CC2=CC=CC=C2

DOS

IR

Vibrations