Geometry & MOs

Info

ID:	136188
PubChem CID:	51994618
Reduced:	BrClNO3C21H25 (1)
Stoich.:	ABCD3E21F25 (1)
Weight, g/mol:	454.07846
ΔH_f, kcal/mol:	-89.55
Dipole, Da:	4.73
IP(EA), eV:	-8.92(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl-[[(2R)-oxolan-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)CNC[C@@H]2CCCO2)Br)OCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations