Geometry & MOs

Info

ID:	335189
PubChem CID:	127254050
Reduced:	ClN3O5H24C25 (1)
Stoich.:	AB3C5D24E25 (1)
Weight, g/mol:	447.154269
ΔH_f, kcal/mol:	-123.53
Dipole, Da:	6.8
IP(EA), eV:	-8.96(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-pyrazol-5-yl)propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCC4=NC5=C(N4)C=C(C=C5)C

DOS

IR

Vibrations