Geometry & MOs

Info

ID:	174467
PubChem CID:	75766343
Reduced:	NOCl2C24H26 (1)
Stoich.:	ABC2D24E26 (1)
Weight, g/mol:	472.06904
ΔH_f, kcal/mol:	21.17
Dipole, Da:	1.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.217428
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(CCC1=CC=CC=C1)[NH2+]CC2=CC=C(C=C2)OCC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations