Geometry & MOs

Info

ID:	133651
PubChem CID:	51569263
Reduced:	O3N4C30H32 (1)
Stoich.:	A3B4C30D32 (1)
Weight, g/mol:	310.005315
ΔH_f, kcal/mol:	-31.05
Dipole, Da:	4.79
IP(EA), eV:	-8.56(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-olate

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(N1CC2=CC=CC=C2)[O-])[C@H](C3=CC(=CC=C3)OC)N4CCN(CC4)C5=CC=CC=[NH+]5

DOS

IR

Vibrations