Geometry & MOs

Info

ID:

432412

PubChem CID:

135172545

Reduced:

O3N9H39C40 (1)

Stoich.:

A3B9C39D40 (1)

Weight, g/mol:

638.381869

ΔHf, kcal/mol:

68.35

Dipole, Da:

8.52

IP(EA), eV:

 -8.04(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NN3C=C(C=C(C3=N2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)NC6=NC=CC7=CC(=CN=C76)CN8CC[C@H](C8)O)C

DOS

IR

Vibrations