Geometry & MOs

Info

ID:

311250

PubChem CID:

126590052

Reduced:

BrN2O2C21H25 (1)

Stoich.:

AB2C2D21E25 (1)

Weight, g/mol:

560.305036

ΔHf, kcal/mol:

-68.76

Dipole, Da:

2.44

IP(EA), eV:

 -8.86(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)Br)N2CCC3=CC=CC=C3C2)CC(=O)OC(C)C

DOS

IR

Vibrations