Geometry & MOs

Info

ID:	42641
PubChem CID:	8149804
Reduced:	SO2N4C19H26 (1)
Stoich.:	AB2C4D19E26 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-87.81
Dipole, Da:	5.85
IP(EA), eV:	-8.55(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N4CCC(CC4)C(=O)N

DOS

IR

Vibrations