Geometry & MOs

Info

ID:	334072
PubChem CID:	127252624
Reduced:	N3O6C26H31 (1)
Stoich.:	A3B6C26D31 (1)
Weight, g/mol:	446.170253
ΔH_f, kcal/mol:	-189.54
Dipole, Da:	5.59
IP(EA), eV:	-8.7(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]butanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1CCC2=CN=CN2)C(CC(=O)OC)C3=C(C(=CC=C3)OC)OCC(=C)C)O

DOS

IR

Vibrations