Geometry & MOs

Info

ID:	41023
PubChem CID:	8145133
Reduced:	NO5C21H27 (1)
Stoich.:	AB5C21D27 (1)
Weight, g/mol:	376.169488
ΔH_f, kcal/mol:	-221.37
Dipole, Da:	2.77
IP(EA), eV:	-8.86(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC2=C(C(=C1O)CN3CCC(CC3)C(=O)OCC)OC(=O)C=C2C

DOS

IR

Vibrations