Geometry & MOs

Info

ID:	42278
PubChem CID:	8149387
Reduced:	NO2C23H31 (1)
Stoich.:	AB2C23D31 (1)
Weight, g/mol:	406.216438
ΔH_f, kcal/mol:	-68.87
Dipole, Da:	2.88
IP(EA), eV:	-8.8(0.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCCCN1C[C@H](CO[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)C)O

DOS

IR

Vibrations