Geometry & MOs

Info

ID:

169502

PubChem CID:

75112540

Reduced:

FO4N5H26C28 (1)

Stoich.:

AB4C5D26E28 (1)

Weight, g/mol:

603.077547

ΔHf, kcal/mol:

-69.37

Dipole, Da:

8.95

IP(EA), eV:

 -9.01(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[4-acetyloxy-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl]-2,2-difluoroethyl] benzoate

Drug info:

PubChemData

Smile

C1C(CN(C1C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C(=O)CN4C=NC=N4)OCC5=CC=CC=C5

DOS

IR

Vibrations