Geometry & MOs

Info

ID:	332658
PubChem CID:	127250944
Reduced:	O3N5C24H31 (1)
Stoich.:	A3B5C24D31 (1)
Weight, g/mol:	427.167811
ΔH_f, kcal/mol:	-18.5
Dipole, Da:	4.7
IP(EA), eV:	-8.52(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[1-[(3,4-dimethylphenyl)methylsulfonyl]pyrrolidin-3-yl]pyrimidin-5-yl]-5-ethyl-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CCC1=NC(=NO1)C2=CN=CN=C2C3CCN(C3)CC4=CC(=C(C=C4)OC(C)C)COC

DOS

IR

Vibrations