Geometry & MOs

Info

ID:	334749
PubChem CID:	127253424
Reduced:	ClN3O6H26C27 (1)
Stoich.:	AB3C6D26E27 (1)
Weight, g/mol:	433.138619
ΔH_f, kcal/mol:	-163.55
Dipole, Da:	3.72
IP(EA), eV:	-8.63(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-imidazol-2-yl)acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=CC5=C(C=C4)N=C(N5)C6CCCO6

DOS

IR

Vibrations