Geometry & MOs

Info

ID:

175628

PubChem CID:

75929464

Reduced:

FO2N4C28H38 (1)

Stoich.:

AB2C4D28E38 (1)

Weight, g/mol:

391.250929

ΔHf, kcal/mol:

-87.9

Dipole, Da:

2.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752378

Charge, e:

 1

Chem-info

IUPAC name:

1-ethyl-N-[1-[2-(4-ethylpiperazin-4-ium-1-yl)-5-fluorophenyl]ethyl]-5-oxopyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)F)C(C)NC(=O)C3CCCN(C3)C(=O)C4=CC=C(C=C4)C

DOS

IR

Vibrations