Geometry & MOs

Info

ID:	42271
PubChem CID:	8149379
Reduced:	N2O3C19H21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	422.174967
ΔH_f, kcal/mol:	-45.71
Dipole, Da:	3.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.787978
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[(1S)-1-(4-ethoxycarbonylpiperidin-1-ium-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C1C[NH+](CC2=CC=CC=C21)CC(=O)NCC3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations