Geometry & MOs

Info

ID:

167386

PubChem CID:

74818985

Reduced:

N2F4O4H20C25 (1)

Stoich.:

A2B4C4D20E25 (1)

Weight, g/mol:

518.146484

ΔHf, kcal/mol:

-248.96

Dipole, Da:

5.01

IP(EA), eV:

 -9.2(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2C(CC1OCC3=NOC(=N3)C4=CC(=CC=C4)C(F)(F)F)OC=C(C2=O)C5=CC(=CC=C5)F

DOS

IR

Vibrations