Geometry & MOs

Info

ID:	41021
PubChem CID:	8145131
Reduced:	SO3N4C20H20 (1)
Stoich.:	AB3C4D20E20 (1)
Weight, g/mol:	374.196748
ΔH_f, kcal/mol:	-19.57
Dipole, Da:	5.02
IP(EA), eV:	-8.57(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CN(CC1=NC(=O)C2=CC(=C(C=C2N1)OC)OC)CC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations