Geometry & MOs

Info

ID:	42242
PubChem CID:	8149347
Reduced:	OSN4C19H22 (1)
Stoich.:	ABC4D19E22 (1)
Weight, g/mol:	355.159258
ΔH_f, kcal/mol:	3.96
Dipole, Da:	2.36
IP(EA), eV:	-8.59(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]-(pyridin-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NCC4=CC=CC=N4

DOS

IR

Vibrations