Geometry & MOs

Info

ID:	42282
PubChem CID:	8149391
Reduced:	SN3O3C21H31 (1)
Stoich.:	AB3C3D21E31 (1)
Weight, g/mol:	278.132708
ΔH_f, kcal/mol:	-145.18
Dipole, Da:	3.85
IP(EA), eV:	-8.66(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCC(CC3)C(=O)OCC)C

DOS

IR

Vibrations