Geometry & MOs

Info

ID:

446930

PubChem CID:

135278892

Reduced:

ClFN3O5H45C47 (1)

Stoich.:

ABC3D5E45F47 (1)

Weight, g/mol:

411.120095

ΔHf, kcal/mol:

-105.81

Dipole, Da:

4.58

IP(EA), eV:

 -8.6(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[5-ethylsulfanyl-2-(thiophen-3-ylmethoxy)phenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium

Drug info:

PubChemData

Smile

C1CCOC(C1)N2C(=O)C(=C(C=N2)OC3=CN=C(C=C3)CCCCOC4=CC=C(C=C4)C5[C@H](CCC6=C5C=CC(=C6)OCC7=CC=CC=C7)C8=CC=C(C=C8)F)Cl

DOS

IR

Vibrations