Geometry & MOs

Info

ID:	174468
PubChem CID:	75766848
Reduced:	BrClFNO3C21H25 (1)
Stoich.:	ABCDE3F21G25 (1)
Weight, g/mol:	520.10542
ΔH_f, kcal/mol:	-120.13
Dipole, Da:	9.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.012810
Charge, e:	1

Chem-info

IUPAC name:

[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl-(4-phenylbutan-2-yl)azanium

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C[NH2+]CC2CCCO2)Br)OCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations