Geometry & MOs

Info

ID:	42274
PubChem CID:	8149383
Reduced:	S2N3O3C20H23 (1)
Stoich.:	A2B3C3D20E23 (1)
Weight, g/mol:	418.125909
ΔH_f, kcal/mol:	-83.67
Dipole, Da:	2.91
IP(EA), eV:	-8.49(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)[C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations