Geometry & MOs

Info

ID:	42499
PubChem CID:	8149626
Reduced:	SN3O4C19H22 (1)
Stoich.:	AB3C4D19E22 (1)
Weight, g/mol:	423.170216
ΔH_f, kcal/mol:	-45.14
Dipole, Da:	3.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752921
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C2=C(OC(=N2)C3=CC=CO3)N4CC[NH+](CC4)C

DOS

IR

Vibrations