Geometry & MOs

Info

ID:

147605

PubChem CID:

53787261

Reduced:

ClSN4O6H25C30 (1)

Stoich.:

ABC4D6E25F30 (1)

Weight, g/mol:

540.294785

ΔHf, kcal/mol:

-76.8

Dipole, Da:

7.29

IP(EA), eV:

 -8.72(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyridin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=CC=C1OC2=C(N=C(N=C2Cl)C3=CC(=CC=C3)OCC4=CC=CC=C4)NS(=O)(=O)C5=NC=C(C=C5)CO

DOS

IR

Vibrations