Geometry & MOs

Info

ID:	39830
PubChem CID:	8142532
Reduced:	SO3N4C21H26 (1)
Stoich.:	AB3C4D21E26 (1)
Weight, g/mol:	386.012806
ΔH_f, kcal/mol:	-60.3
Dipole, Da:	7.87
IP(EA), eV:	-8.21(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-chlorophenyl)-6-hydroxy-5-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-2-sulfanylidenepyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C/C(=N/NC2=NC(=O)[C@@H](S2)CC(=O)NC3=CC=C(C=C3)OC)/CC(C1)(C)C

DOS

IR

Vibrations