Geometry & MOs

Info

ID:	41584
PubChem CID:	8146397
Reduced:	SO2N4C21H28 (1)
Stoich.:	AB2C4D21E28 (1)
Weight, g/mol:	366.128766
ΔH_f, kcal/mol:	-10.7
Dipole, Da:	3.26
IP(EA), eV:	-8.21(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCCN(C1)CN2C(=S)N(C(=N2)C3CC3)CC4=CC=CC=C4

DOS

IR

Vibrations