Geometry & MOs

Info

ID:	40902
PubChem CID:	8144932
Reduced:	SN3O5C19H26 (1)
Stoich.:	AB3C5D19E26 (1)
Weight, g/mol:	407.151492
ΔH_f, kcal/mol:	-122.4
Dipole, Da:	6.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.951047
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)OC(=N2)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations