Geometry & MOs

Info

ID:	54176
PubChem CID:	14743087
Reduced:	BrON2H21C24 (1)
Stoich.:	ABC2D21E24 (1)
Weight, g/mol:	421.188923
ΔH_f, kcal/mol:	89.16
Dipole, Da:	4.01
IP(EA), eV:	-9.18(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,6-dimethoxyphenoxy)-N-[[(2S,3R)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C2=NOC(N2C3=CC=CC=C3)/C=C/C4=CC=CC=C4)C)Br

DOS

IR

Vibrations