Geometry & MOs

Info

ID:

427839

PubChem CID:

135164155

Reduced:

N4O6C29H30 (1)

Stoich.:

A4B6C29D30 (1)

Weight, g/mol:

592.247246

ΔHf, kcal/mol:

-163.59

Dipole, Da:

12.12

IP(EA), eV:

 -9.17(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(CC(=O)O)C2=C(C3=C(C=C2)N(N=N3)C)C)CNC(=O)C4=CC(=CC=C4)OC(C)C(=O)O

DOS

IR

Vibrations