Geometry & MOs

Info

ID:	42095
PubChem CID:	8149180
Reduced:	OSN3C19H27 (1)
Stoich.:	ABC3D19E27 (1)
Weight, g/mol:	346.195309
ΔH_f, kcal/mol:	-52.19
Dipole, Da:	2.85
IP(EA), eV:	-8.55(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1S)-1-[(3S)-3-methylpiperidin-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)N4CCC[C@@H](C4)C

DOS

IR

Vibrations