Geometry & MOs

Info

ID:	138214
PubChem CID:	52328620
Reduced:	FOCl2N4H15C24 (1)
Stoich.:	ABC2D4E15F24 (1)
Weight, g/mol:	353.197751
ΔH_f, kcal/mol:	61.35
Dipole, Da:	6.12
IP(EA), eV:	-9.34(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)[C@H]2[C@@H]3[C@@H](OC4=C(C3=NC5=NC=NN25)C=C(C=C4)Cl)C6=CC=CC=C6Cl)F

DOS

IR

Vibrations