Geometry & MOs

Info

ID:	42851
PubChem CID:	8150097
Reduced:	SN3O3C20H27 (1)
Stoich.:	AB3C3D20E27 (1)
Weight, g/mol:	390.185138
ΔH_f, kcal/mol:	-130.81
Dipole, Da:	3.66
IP(EA), eV:	-8.61(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 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-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations