Geometry & MOs

Info

ID:	41610
PubChem CID:	8146535
Reduced:	SO2N3H18C19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	407.151492
ΔH_f, kcal/mol:	27.36
Dipole, Da:	7.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819176
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CO1)[NH2+]CC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2

DOS

IR

Vibrations