Geometry & MOs

Info

ID:	65597
PubChem CID:	46386661
Reduced:	O2N7C28H31 (1)
Stoich.:	A2B7C28D31 (1)
Weight, g/mol:	438.125882
ΔH_f, kcal/mol:	104.07
Dipole, Da:	8.34
IP(EA), eV:	-8.76(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-(3-chlorophenyl)-4-(4-fluoroanilino)-5,6-dimethylpyrrolo[2,3-d]pyrimidine-2-carboxylate

Drug info:

PubChemData

Smile

CCCCN(CC)C1=NN2C(=NN=C2CCC3=NC(=NO3)C4=CC=C(C=C4)OCC5=CC=CC=C5)C=C1

DOS

IR

Vibrations