Geometry & MOs

Info

ID:	42261
PubChem CID:	8149368
Reduced:	N3O4C19H27 (1)
Stoich.:	A3B4C19D27 (1)
Weight, g/mol:	404.200788
ΔH_f, kcal/mol:	-157.62
Dipole, Da:	3.93
IP(EA), eV:	-9.4(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCOCCCNCC1=C([C@@H](NC(=O)N1)C2=CC=CC=C2)C(=O)OCC

DOS

IR

Vibrations