Geometry & MOs

Info

ID:

180379

PubChem CID:

76624154

Reduced:

O3N5C17H21 (1)

Stoich.:

A3B5C17D21 (1)

Weight, g/mol:

856.303024

ΔHf, kcal/mol:

-82.77

Dipole, Da:

8.09

IP(EA), eV:

 -8.87(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-(nitrooxymethyl)phenyl]methyl 3-[4-[2-[7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1C(OC(C1(C)C)N2C=C3C(=CC(=O)NC4=C3C2=NC=N4)N)CO

DOS

IR

Vibrations