Geometry & MOs

Info

ID:	42501
PubChem CID:	8149628
Reduced:	SN4O5C19H26 (1)
Stoich.:	AB4C5D19E26 (1)
Weight, g/mol:	423.170216
ΔH_f, kcal/mol:	-206.89
Dipole, Da:	3.42
IP(EA), eV:	-9.11(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@@H](C)N3CCN(CC3)C(=O)OCC)C

DOS

IR

Vibrations