Geometry & MOs

Info

ID:	334847
PubChem CID:	127253653
Reduced:	ClN3O5C21H22 (1)
Stoich.:	AB3C5D21E22 (1)
Weight, g/mol:	421.163771
ΔH_f, kcal/mol:	-129.11
Dipole, Da:	7.77
IP(EA), eV:	-8.97(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoylamino]propanoate

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCN4C=CN=C4

DOS

IR

Vibrations