Geometry & MOs

Info

ID:	392085
PubChem CID:	135012696
Reduced:	ON2C9H9 (1)
Stoich.:	AB2C9D9 (1)
Weight, g/mol:	545.195071
ΔH_f, kcal/mol:	39.47
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.133922
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-2-(8-nitro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)-2-(2-pent-1-ynylphenyl)acetamide

Drug info:

PubChemData

Smile

C/C(=C\N=NC1=CC=CC=C1)/[O-]

DOS

IR

Vibrations