Geometry & MOs

Info

ID:	164792
PubChem CID:	74453905
Reduced:	O2N4C20H29 (1)
Stoich.:	A2B4C20D29 (1)
Weight, g/mol:	365.197751
ΔH_f, kcal/mol:	-29.23
Dipole, Da:	1.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.168132
Charge, e:	1

Chem-info

IUPAC name:

[1-[5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-1-ium-2-yl]pyrrolidin-2-yl]methanol

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)C[NH2+]C2CCCN(C2)C3=NC=CC=N3)CO

DOS

IR

Vibrations