Geometry & MOs

Info

ID:

438517

PubChem CID:

135228259

Reduced:

F3O3N6H13C18 (1)

Stoich.:

A3B3C6D13E18 (1)

Weight, g/mol:

404.120858

ΔHf, kcal/mol:

-127.81

Dipole, Da:

4.1

IP(EA), eV:

 -9.46(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[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]-4,5-dihydro-1,3-oxazole

Drug info:

PubChemData

Smile

COCC1=NN=C2N1CC3=C(N=CN3C4=C2C=C(C=C4)OC(F)(F)F)C5=NC=CO5

DOS

IR

Vibrations