Geometry & MOs

Info

ID:	42715
PubChem CID:	8149903
Reduced:	OSN6C18H20 (1)
Stoich.:	ABC6D18E20 (1)
Weight, g/mol:	411.196706
ΔH_f, kcal/mol:	45.85
Dipole, Da:	1.96
IP(EA), eV:	-8.61(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C(=O)NC(=N3)CN4CCN(CC4)C5=NC=CC=N5

DOS

IR

Vibrations