Geometry & MOs

Info

ID:

175884

PubChem CID:

75965660

Reduced:

BN4O6C51H51 (1)

Stoich.:

AB4C6D51E51 (1)

Weight, g/mol:

442.068708

ΔHf, kcal/mol:

-176.31

Dipole, Da:

9.13

IP(EA), eV:

 -9.29(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(1,1,2,2,2-pentafluoroethyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Drug info:

PubChemData

Smile

B1(OC(=O)C(O1)(COC2=CC=CC(=C2)C(=O)N3CCC(CC3)C4=CC=CC(=C4)CN)C5=CC=CC=C5)C6=CC7=C(C=CC=C7C(=O)N8CCC(CC8)C9=CC=CC(=C9)CN)C=C6

DOS

IR

Vibrations