Geometry & MOs

Info

ID:

432460

PubChem CID:

135172593

Reduced:

ClO4N7H38C39 (1)

Stoich.:

AB4C7D38E39 (1)

Weight, g/mol:

724.322303

ΔHf, kcal/mol:

-8.69

Dipole, Da:

6.14

IP(EA), eV:

 -8.8(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[3-ethyl-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2NC3=CC(=CC(=C3O2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)C6=NN7C=C(C=C(C7=N6)Cl)CN8CC[C@H](C8)O)C

DOS

IR

Vibrations