Geometry & MOs

Info

ID:	42858
PubChem CID:	8150106
Reduced:	S2N3O3C19H22 (1)
Stoich.:	A2B3C3D19E22 (1)
Weight, g/mol:	404.110259
ΔH_f, kcal/mol:	-58.29
Dipole, Da:	10.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.899205
Charge, e:	1

Chem-info

IUPAC name:

methyl 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

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH+]4CCC(CC4)C(=O)OC

DOS

IR

Vibrations