Geometry & MOs

Info

ID:	165644
PubChem CID:	74579866
Reduced:	N3O3C24H28 (1)
Stoich.:	A3B3C24D28 (1)
Weight, g/mol:	455.163864
ΔH_f, kcal/mol:	-16.05
Dipole, Da:	2.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.937979
Charge, e:	1

Chem-info

IUPAC name:

(6-chloro-2-pyridin-3-ylquinolin-4-yl)-[4-(2-phenylethenyl)piperazin-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC=CC2=CC=CC=C2)CN3C4=CC=CC=C4C5(C3=O)OCCO5

DOS

IR

Vibrations