Geometry & MOs

Info

ID:	40404
PubChem CID:	8144056
Reduced:	BrO2N3C19H19 (1)
Stoich.:	AB2C3D19E19 (1)
Weight, g/mol:	410.150954
ΔH_f, kcal/mol:	12.59
Dipole, Da:	6.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806057
Charge, e:	2

Chem-info

IUPAC name:

2-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C3=C(C=CC=C3Br)C(=O)C2=O)C4=CC=CC=C4

DOS

IR

Vibrations