Geometry & MOs

Info

ID:

335105

PubChem CID:

127253911

Reduced:

ClN3O10H38C39 (1)

Stoich.:

AB3C10D38E39 (1)

Weight, g/mol:

523.221954

ΔHf, kcal/mol:

-305.81

Dipole, Da:

8.52

IP(EA), eV:

 -8.04(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC(=C(C=C4)OC)OCCC5=CC=C(C=C5)OC)C(=O)[C@]16C(=O)C7=C(O6)C(=C(C=C7OC)OC)Cl

DOS

IR

Vibrations