Geometry & MOs

Info

ID:

222900

PubChem CID:

85332984

Reduced:

N3O3H28C29 (1)

Stoich.:

A3B3C28D29 (1)

Weight, g/mol:

593.408024

ΔHf, kcal/mol:

-25.61

Dipole, Da:

4.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.336593

Charge, e:

 0

Chem-info

IUPAC name:

[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] 2-methylpropanoate

Drug info:

PubChemData

Smile

CN1C2=CC(=CC3=C2C(=[N+](C4=CC=CC=C43)C)C5=C1C=C(C=C5)C=CC(=O)N6CCOCC6)OC

DOS

IR

Vibrations