Geometry & MOs

Info

ID:

185631

PubChem CID:

77322929

Reduced:

NO2C21H22 (2)

Stoich.:

AB2C21D22 (2)

Weight, g/mol:

468.192331

ΔHf, kcal/mol:

-99.87

Dipole, Da:

8.07

IP(EA), eV:

 -8.91(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

5-[[2-[4-[5-butyl-3-(furan-2-yl)-1-methyl-1,2,4-triazol-1-ium-1-yl]phenyl]phenyl]methylidene]-4-hydroxyfuran-2-one

Drug info:

PubChemData

Smile

CCC1=C(C=C(C=C1)CCC(C2C3=CC=CC=C3C(=O)N2)O)CC.C1C2=CC=CC=C2C(=O)N1C(CCC3=CC4=CC=CC=C4C=C3)O

DOS

IR

Vibrations