Geometry & MOs

Info

ID:

170803

PubChem CID:

75281911

Reduced:

ClN2O4H20C23 (2)

Stoich.:

AB2C4D20E23 (2)

Weight, g/mol:

359.103669

ΔHf, kcal/mol:

-173.76

Dipole, Da:

5.13

IP(EA), eV:

 -8.8(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CN=C1C)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3CC4=CC5=C(C=C4CN3C(=O)C6=C(ON=C6)C)OC(CO5)C7=CC=C(C=C7)OCC8=CC(=C(C=C8)Cl)Cl

DOS

IR

Vibrations