Geometry & MOs

Info

ID:

432652

PubChem CID:

135172788

Reduced:

ClN5O8C41H66 (1)

Stoich.:

AB5C8D41E66 (1)

Weight, g/mol:

638.381869

ΔHf, kcal/mol:

-388.89

Dipole, Da:

7.31

IP(EA), eV:

 -9.18(0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2C1C2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3Cl)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations