Geometry & MOs

Info

ID:

180237

PubChem CID:

76602759

Reduced:

ClO4N6H35C40 (1)

Stoich.:

AB4C6D35E40 (1)

Weight, g/mol:

497.160515

ΔHf, kcal/mol:

10.56

Dipole, Da:

4.09

IP(EA), eV:

 -8.8(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-oxopentanoate

Drug info:

PubChemData

Smile

C1C(C=CC1N(C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)N4C=NC5=C(N=C(N=C54)Cl)NCC(C6=CC=CC=C6)C7=CC=CC=C7

DOS

IR

Vibrations