Geometry & MOs

Info

ID:	223411
PubChem CID:	85334996
Reduced:	SCl2N2O3H8C12 (1)
Stoich.:	AB2C2D3E8F12 (1)
Weight, g/mol:	331.072369
ΔH_f, kcal/mol:	-61.18
Dipole, Da:	3.78
IP(EA), eV:	-9.68(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-(3-chlorophenyl)-5-methyl-4-oxo-4aH-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C=C1C(=O)N=C(S1)NC2=C(C(=CC=C2)Cl)Cl

DOS

IR

Vibrations