Geometry & MOs

Info

ID:

174313

PubChem CID:

75750025

Reduced:

FN4O6C22H26 (1)

Stoich.:

AB4C6D22E26 (1)

Weight, g/mol:

470.195405

ΔHf, kcal/mol:

-229.63

Dipole, Da:

11.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.825094

Charge, e:

 0

Chem-info

IUPAC name:

1-benzyl-3-[carboxylato-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]indole-2-carboxylate

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C(C2=CN(C3=C2C=CC(=C3)F)CC(=O)[O-])C(=O)[O-])CC(=O)N4CCOCC4

DOS

IR

Vibrations