Geometry & MOs

Info

ID:	335199
PubChem CID:	127254060
Reduced:	N5O5C31H31 (1)
Stoich.:	A5B5C31D31 (1)
Weight, g/mol:	418.200491
ΔH_f, kcal/mol:	-58.43
Dipole, Da:	7.12
IP(EA), eV:	-8.3(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)NC=C2CCNC(=O)[C@@H]3CC4=C(C=CC(=C4)[N+](=O)[O-])N5[C@H]3C6CC(C5)C7=CC=CC(=O)N7C6

DOS

IR

Vibrations