Geometry & MOs

Info

ID:	127427
PubChem CID:	51002072
Reduced:	ClN3O4H18C27 (1)
Stoich.:	AB3C4D18E27 (1)
Weight, g/mol:	502.093164
ΔH_f, kcal/mol:	-15.82
Dipole, Da:	8.09
IP(EA), eV:	-8.69(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-chloro-5-hydroxy-1-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-7-oxo-4H-pyrrolo[3,2-b]pyridin-6-yl]benzoic acid

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1O)C2=CC=C(C=C2)N3C(=CC4=C3C(=O)C(=C(N4)O)C5=CC=C(C=C5)C#N)Cl

DOS

IR

Vibrations