Geometry & MOs

Info

ID:	192818
PubChem CID:	78315765
Reduced:	SN4O4C24H26 (1)
Stoich.:	AB4C4D24E26 (1)
Weight, g/mol:	495.206602
ΔH_f, kcal/mol:	-64.65
Dipole, Da:	8.17
IP(EA), eV:	-8.92(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[3-(azepan-1-ium-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide

Drug info:

PubChemData

Smile

C1CCN(C1)CCCNC(=O)C2=CC=C(C=C2)CN3C(=O)C4C=C5C(=CC4=NC3=S)OCO5

DOS

IR

Vibrations