Geometry & MOs

Info

ID:	79859
PubChem CID:	49830886
Reduced:	SN6H18C19 (1)
Stoich.:	AB6C18D19 (1)
Weight, g/mol:	237.090212
ΔH_f, kcal/mol:	144.35
Dipole, Da:	4.25
IP(EA), eV:	-8.17(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone

Drug info:

PubChemData

Smile

C1CC1C2=CC(=NN2)NC3=NC(=NC4=C3SC=C4)NCC5=CC=CC=C5

DOS

IR

Vibrations