Geometry & MOs

Info

ID:

218484

PubChem CID:

85089521

Reduced:

ClNOC7H8 (3)

Stoich.:

ABCD7E8 (3)

Weight, g/mol:

477.139066

ΔHf, kcal/mol:

-62.96

Dipole, Da:

6.27

IP(EA), eV:

 -9.46(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(7-chloro-1,2,3,3a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,2,4]triazolo[4,3-a]quinoxalin-10-ium-4-ylidene)-N-(4-hydroxyphenyl)acetamide;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CN(C(CN1CCCC1)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl

DOS

IR

Vibrations