Geometry & MOs

Info

ID:

227369

PubChem CID:

87561546

Reduced:

N2O15C52H66 (1)

Stoich.:

A2B15C52D66 (1)

Weight, g/mol:

522.990071

ΔHf, kcal/mol:

-582.38

Dipole, Da:

5.87

IP(EA), eV:

 -8.79(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-4-cyano-N-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

Drug info:

PubChemData

Smile

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O

DOS

IR

Vibrations