Geometry & MOs

Info

ID:	180540
PubChem CID:	76650633
Reduced:	ClYC23H28 (1)
Stoich.:	ABC23D28 (1)
Weight, g/mol:	358.162763
ΔH_f, kcal/mol:	-44.9
Dipole, Da:	3.7
IP(EA), eV:	-6.32(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[5-[5-(3-phenoxyazetidin-1-yl)pyrazin-2-yl]tetrazolidin-2-ium-2-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)CCC2C(CCC2Cl)CCC3=CC=[C-]C=C3)C.[Y]

DOS

IR

Vibrations