Geometry & MOs

Info

ID:	42846
PubChem CID:	8150090
Reduced:	SN3O6C19H25 (1)
Stoich.:	AB3C6D19E25 (1)
Weight, g/mol:	390.185138
ΔH_f, kcal/mol:	-238.09
Dipole, Da:	6.77
IP(EA), eV:	-9.08(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)CN3CCC(CC3)C(=O)OC)C(=O)OCCOC

DOS

IR

Vibrations