Geometry & MOs

Info

ID:	42771
PubChem CID:	8149981
Reduced:	ClSO2N3C20H24 (1)
Stoich.:	ABC2D3E20F24 (1)
Weight, g/mol:	367.171834
ΔH_f, kcal/mol:	-57.66
Dipole, Da:	3.08
IP(EA), eV:	-8.52(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CNC3=CC(=C(C=C3)OC)Cl)C

DOS

IR

Vibrations