Geometry & MOs

Info

ID:

176855

PubChem CID:

76105558

Reduced:

S2N7O8C20H20 (1)

Stoich.:

A2B7C8D20E20 (1)

Weight, g/mol:

590.279215

ΔHf, kcal/mol:

-139.13

Dipole, Da:

14.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778203

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NOCC(=O)O)C3=NSC(=N3)N)C(=O)O)C[N+]4=CC=CC(=C4)CO

DOS

IR

Vibrations