Geometry & MOs

Info

ID:	42860
PubChem CID:	8150109
Reduced:	S2N3O3C19H21 (1)
Stoich.:	A2B3C3D19E21 (1)
Weight, g/mol:	412.169488
ΔH_f, kcal/mol:	-74.26
Dipole, Da:	4.64
IP(EA), eV:	-8.67(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)N4CCC(CC4)C(=O)OC

DOS

IR

Vibrations