Geometry & MOs

Info

ID:

170144

PubChem CID:

75203213

Reduced:

Cl2N3O8H43C44 (1)

Stoich.:

A2B3C8D43E44 (1)

Weight, g/mol:

404.14601

ΔHf, kcal/mol:

-186.02

Dipole, Da:

0.73

IP(EA), eV:

 -8.52(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-pyrrolo[3,2-b]pyridine

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(CC2=C(C=[N+](C=C2Cl)[O-])Cl)OC(=O)C3=CC=C(C=C3)COC4=CC=CC(=C4)CN(C5=CC=CC=C5)C(=O)O[C@H]6CN7CCC6CC7)OC

DOS

IR

Vibrations