Geometry & MOs

Info

ID:	136806
PubChem CID:	52103804
Reduced:	SN3O3H22C27 (1)
Stoich.:	AB3C3D22E27 (1)
Weight, g/mol:	300.158626
ΔH_f, kcal/mol:	49.77
Dipole, Da:	5.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.279766
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-pyridin-2-ylmethanone

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C(\C#N)/C(=NC2=NC3=CC=CC=C3S2)[O-])OCC4=CC=C(C=C4)C

DOS

IR

Vibrations