Geometry & MOs

Info

ID:

222800

PubChem CID:

85332557

Reduced:

O2N7C31H41 (1)

Stoich.:

A2B7C31D41 (1)

Weight, g/mol:

546.120305

ΔHf, kcal/mol:

-9.69

Dipole, Da:

9.92

IP(EA), eV:

 -8.54(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-hydroxy-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ylidene]-1,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydrobenzo[e]benzimidazole-5-sulfonic acid;hydrochloride

Drug info:

PubChemData

Smile

CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)C5CCC6C(C5)NNN6

DOS

IR

Vibrations