Geometry & MOs

Info

ID:

184941

PubChem CID:

77233153

Reduced:

N3O3C13H14 (2)

Stoich.:

A3B3C13D14 (2)

Weight, g/mol:

519.199208

ΔHf, kcal/mol:

-111.34

Dipole, Da:

7.47

IP(EA), eV:

 -9.35(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-methoxy-7-(4-oxido-6-oxopiperazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Drug info:

PubChemData

Smile

CC1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3C4C[NH+](CC(=O)N4)[O-])OC)C(=O)C5=CC=CC=C5

DOS

IR

Vibrations