Geometry & MOs

Info

ID:	334306
PubChem CID:	127252858
Reduced:	O7H20C26 (1)
Stoich.:	A7B20C26 (1)
Weight, g/mol:	464.20597
ΔH_f, kcal/mol:	-172.87
Dipole, Da:	3.26
IP(EA), eV:	-8.47(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=C\2/C(=O)C3=C(O2)C4=C(C=C3)OC(=O)CC4C5=CC=C(C=C5)O)OC

DOS

IR

Vibrations