Geometry & MOs

Info

ID:	312551
PubChem CID:	126606481
Reduced:	N2O3C8H14 (1)
Stoich.:	A2B3C8D14 (1)
Weight, g/mol:	474.182254
ΔH_f, kcal/mol:	-114.86
Dipole, Da:	3.32
IP(EA), eV:	-9.92(0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

Drug info:

PubChemData

Smile

C1COC([C@H](C1O)O)CNCC#N

DOS

IR

Vibrations