Geometry & MOs

Info

ID:	42749
PubChem CID:	8149951
Reduced:	SN3O3C23H29 (1)
Stoich.:	AB3C3D23E29 (1)
Weight, g/mol:	411.209282
ΔH_f, kcal/mol:	-87.94
Dipole, Da:	2.89
IP(EA), eV:	-8.27(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1R)-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)NCCC4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations