Geometry & MOs

Info

ID:	36888
PubChem CID:	8014328
Reduced:	SN3O5C18H23 (1)
Stoich.:	AB3C5D18E23 (1)
Weight, g/mol:	390.185138
ΔH_f, kcal/mol:	-205.15
Dipole, Da:	5.45
IP(EA), eV:	-9.04(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CC2=NC3=C(C(=C(S3)C(=O)OC)C)C(=O)N2

DOS

IR

Vibrations