Geometry & MOs

Info

ID:	136145
PubChem CID:	51987139
Reduced:	BrFNO3C20H26 (1)
Stoich.:	ABCD3E20F26 (1)
Weight, g/mol:	412.09236
ΔH_f, kcal/mol:	-122.83
Dipole, Da:	2.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.210134
Charge, e:	1

Chem-info

IUPAC name:

[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl-(4-hydroxybutyl)azanium

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C[NH2+]CCCCO)Br)OCC2=CC=CC=C2F

DOS

IR

Vibrations