Geometry & MOs

Info

ID:

320352

PubChem CID:

126659685

Reduced:

NSO3H27C28 (1)

Stoich.:

ABC3D27E28 (1)

Weight, g/mol:

502.226786

ΔHf, kcal/mol:

-20.79

Dipole, Da:

4.61

IP(EA), eV:

 -8.85(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=NOC(=C1CCSCC2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)CCC(=O)O

DOS

IR

Vibrations