Geometry & MOs

Info

ID:	166397
PubChem CID:	74683681
Reduced:	FN5C18H20 (1)
Stoich.:	AB5C18D20 (1)
Weight, g/mol:	454.1549
ΔH_f, kcal/mol:	69.8
Dipole, Da:	1.98
IP(EA), eV:	-8.89(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[4-oxo-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2CC(N3C(=N2)NNN3)C4=CC=CC=C4F)C

DOS

IR

Vibrations