Geometry & MOs

Info

ID:

438494

PubChem CID:

135228236

Reduced:

O2N7H19C23 (1)

Stoich.:

A2B7C19D23 (1)

Weight, g/mol:

417.116107

ΔHf, kcal/mol:

119.1

Dipole, Da:

5.49

IP(EA), eV:

 -9.56(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[9-(methoxymethyl)-15-(trifluoromethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CC1=NOC(=N1)C2=C3CN4C(=NN=C4C5=C(N3C=N2)C=CC(=C5)C6=CC=CC=C6)COC

DOS

IR

Vibrations