Geometry & MOs

Info

ID:	42300
PubChem CID:	8149411
Reduced:	OSN3C15H21 (1)
Stoich.:	ABC3D15E21 (1)
Weight, g/mol:	292.148359
ΔH_f, kcal/mol:	-39.27
Dipole, Da:	2.78
IP(EA), eV:	-8.57(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl-[(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

CCN[C@@H](C)C1=NC2=C(C3=C(S2)C[C@@H](CC3)C)C(=O)N1

DOS

IR

Vibrations