Geometry & MOs

Info

ID:	42753
PubChem CID:	8149957
Reduced:	OSN5C22H27 (1)
Stoich.:	ABC5D22E27 (1)
Weight, g/mol:	411.209282
ΔH_f, kcal/mol:	6.08
Dipole, Da:	1.86
IP(EA), eV:	-8.66(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1S)-1-(4-pyridin-1-ium-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

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N4CCN(CC4)C5=CC=CC=N5

DOS

IR

Vibrations