Geometry & MOs

Info

ID:	42857
PubChem CID:	8150105
Reduced:	SN3O5C19H25 (1)
Stoich.:	AB3C5D19E25 (1)
Weight, g/mol:	404.110259
ΔH_f, kcal/mol:	-210.22
Dipole, Da:	5.01
IP(EA), eV:	-9.01(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 1-[(1S)-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)C1=C(C2=C(S1)N=C(NC2=O)[C@H](C)N3CCC(CC3)C(=O)OC)C

DOS

IR

Vibrations