Geometry & MOs

Info

ID:	39332
PubChem CID:	8140301
Reduced:	BrClN2O2C18H21 (1)
Stoich.:	ABC2D2E18F21 (1)
Weight, g/mol:	395.07704
ΔH_f, kcal/mol:	-19.79
Dipole, Da:	4.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.011150
Charge, e:	1

Chem-info

IUPAC name:

[2-[[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]methyl]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)COC2=C(C=C(C=C2)Cl)Br

DOS

IR

Vibrations