Geometry & MOs

Info

ID:	166398
PubChem CID:	74683725
Reduced:	SO4N5C22H24 (1)
Stoich.:	AB4C5D22E24 (1)
Weight, g/mol:	453.147075
ΔH_f, kcal/mol:	-50.45
Dipole, Da:	6.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.962593
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CCCN3C(=O)C4C=C5C(=CC4=NC3=S)OCO5

DOS

IR

Vibrations