Geometry & MOs

Info

ID:	85822
PubChem CID:	49879578
Reduced:	ClN2O2C10H10 (1)
Stoich.:	AB2C2D10E10 (1)
Weight, g/mol:	337.968841
ΔH_f, kcal/mol:	-59.24
Dipole, Da:	3.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769185
Charge, e:	-1

Chem-info

IUPAC name:

(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;chloride

Drug info:

PubChemData

Smile

CC(C(=O)O)N1C=NC2=CC=CC=C21.[Cl-]

DOS

IR

Vibrations