Geometry & MOs

Info

ID:	85829
PubChem CID:	49879611
Reduced:	ClN3C16H19 (1)
Stoich.:	AB3C16D19 (1)
Weight, g/mol:	284.062436
ΔH_f, kcal/mol:	68.47
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750047
Charge, e:	-1

Chem-info

IUPAC name:

(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine;chloride

Drug info:

PubChemData

Smile

CC1=NC(=CC(=N1)N2CCCCC2)C3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations