Geometry & MOs

Info

ID:

167384

PubChem CID:

74818652

Reduced:

F6O6N9H45C55 (1)

Stoich.:

A6B6C9D45E55 (1)

Weight, g/mol:

495.140591

ΔHf, kcal/mol:

-305.53

Dipole, Da:

30.99

IP(EA), eV:

 -8.76(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-oxo-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a,5,6,7,8,8a-hexahydrochromen-3-yl]benzonitrile

Drug info:

PubChemData

Smile

C[N+](CCCN1CC2=C(C1=O)C(NC(=O)N2C3=CC=CC(=C3)C(F)(F)F)C4=CC=C(C=C4)C#N)(CCCN5CC6=C(C5=O)C(NC(=O)N6C7=CC=CC(=C7)C(F)(F)F)C8=CC=C(C=C8)C#N)CC9=CC=C(C=C9)C(=O)[O-]

DOS

IR

Vibrations