Geometry & MOs

Info

ID:	42258
PubChem CID:	8149364
Reduced:	OS2N4H16C18 (1)
Stoich.:	AB2C4D16E18 (1)
Weight, g/mol:	404.200788
ΔH_f, kcal/mol:	58.81
Dipole, Da:	1.34
IP(EA), eV:	-8.86(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[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)NCC4=CN=CC=C4

DOS

IR

Vibrations