Geometry & MOs

Info

ID:	41519
PubChem CID:	8146078
Reduced:	OF2N2S3H12C18 (1)
Stoich.:	AB2C2D3E12F18 (1)
Weight, g/mol:	408.159317
ΔH_f, kcal/mol:	-46.57
Dipole, Da:	2.25
IP(EA), eV:	-8.75(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)SC4=C(C=CC(=C4)F)F

DOS

IR

Vibrations