Geometry & MOs

Info

ID:

184940

PubChem CID:

77233152

Reduced:

O5N6C26H28 (1)

Stoich.:

A5B6C26D28 (1)

Weight, g/mol:

520.207033

ΔHf, kcal/mol:

-111.31

Dipole, Da:

0.89

IP(EA), eV:

 -8.94(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-methoxy-7-(4-oxido-6-oxopiperazin-4-ium-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=C3C4CNCC(=O)N4)OC)C(=O)C5=CC=CC=C5

DOS

IR

Vibrations