Geometry & MOs

Info

ID:	40001
PubChem CID:	8143388
Reduced:	O2N3H20C23 (1)
Stoich.:	A2B3C20D23 (1)
Weight, g/mol:	418.236876
ΔH_f, kcal/mol:	58.06
Dipole, Da:	8.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.121643
Charge, e:	2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+](CC1=CC2=CC=CC=C2C=C1)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations