Geometry & MOs

Info

ID:

176735

PubChem CID:

76089974

Reduced:

NO13C36H49 (1)

Stoich.:

AB13C36D49 (1)

Weight, g/mol:

687.331979

ΔHf, kcal/mol:

-426.45

Dipole, Da:

11.3

IP(EA), eV:

 -9.27(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1C(C(C(C)NC(=O)C)O)OO)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC

DOS

IR

Vibrations