Geometry & MOs

Info

ID:	42116
PubChem CID:	8149206
Reduced:	SO2N3C17H24 (1)
Stoich.:	AB2C3D17E24 (1)
Weight, g/mol:	333.151098
ΔH_f, kcal/mol:	-56.83
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828051
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1R)-1-morpholin-4-ylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)[NH+]4CCOCC4

DOS

IR

Vibrations