Geometry & MOs

Info

ID:	167417
PubChem CID:	74825474
Reduced:	N2C7H9 (3)
Stoich.:	A2B7C9 (3)
Weight, g/mol:	342.218152
ΔH_f, kcal/mol:	111.51
Dipole, Da:	3.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.068134
Charge, e:	1

Chem-info

IUPAC name:

1-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-3-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)N2C=CC=N2)C[NH2+]C3CCCN(C3)C4=NC=CC=N4)C

DOS

IR

Vibrations