Geometry & MOs

Info

ID:	432739
PubChem CID:	135172876
Reduced:	BrNO2H8C9 (1)
Stoich.:	ABC2D8E9 (1)
Weight, g/mol:	498.224261
ΔH_f, kcal/mol:	-53.91
Dipole, Da:	3.03
IP(EA), eV:	-9.95(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-[N-methyl-4-(trifluoromethyl)anilino]ethanone

Drug info:

PubChemData

Smile

CN1C(C2=C(C1=O)C=C(C=C2)Br)O

DOS

IR

Vibrations