Geometry & MOs

Info

ID:	42809
PubChem CID:	8150041
Reduced:	OSN3C20H29 (1)
Stoich.:	ABC3D20E29 (1)
Weight, g/mol:	360.210959
ΔH_f, kcal/mol:	-45.07
Dipole, Da:	2.79
IP(EA), eV:	-8.52(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7S)-2-[(1S)-1-(azocan-1-ium-1-yl)ethyl]-7-methyl-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)N4CCCCCCC4

DOS

IR

Vibrations