Geometry & MOs

Info

ID:

334237

PubChem CID:

127252789

Reduced:

O6N7C37H41 (1)

Stoich.:

A6B7C37D41 (1)

Weight, g/mol:

444.190989

ΔHf, kcal/mol:

-58.83

Dipole, Da:

13.56

IP(EA), eV:

 -8.04(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=N/C(=C/2\C=C3C=CC=CC3=N2)/NN1)NC4=CC=C5C(=CC4=O)[C@H](CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations