Geometry & MOs

Info

ID:	138307
PubChem CID:	52344425
Reduced:	ON2C16H23 (1)
Stoich.:	AB2C16D23 (1)
Weight, g/mol:	359.177096
ΔH_f, kcal/mol:	22.88
Dipole, Da:	3.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769758
Charge, e:	1

Chem-info

IUPAC name:

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[(1R)-1-(2-fluorophenyl)ethyl]-methylazanium

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C[NH+](CC(=O)NCC=C)C2CC2

DOS

IR

Vibrations