Geometry & MOs

Info

ID:	310451
PubChem CID:	126580475
Reduced:	NH11C17 (3)
Stoich.:	AB11C17 (3)
Weight, g/mol:	234.019605
ΔH_f, kcal/mol:	251.94
Dipole, Da:	3.43
IP(EA), eV:	-8.29(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-hydroxyprop-2-yn-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC4=CC=CC=C43)N5C6=CC=CC=C6C7=CC8=C(C=C75)C9=CC=CC=C9C8(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations