Geometry & MOs

Info

ID:	382066
PubChem CID:	134972984
Reduced:	O3N4C24H24 (1)
Stoich.:	A3B4C24D24 (1)
Weight, g/mol:	547.210721
ΔH_f, kcal/mol:	80.72
Dipole, Da:	1.89
IP(EA), eV:	-9.01(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-methoxy-3-[4-(9-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepin-2-yl)phenoxy]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C(=N/O)/CN(C/C(=N/O)/C2=CC=CC=C2)C/C(=N\O)/C3=CC=CC=C3

DOS

IR

Vibrations