Geometry & MOs

Info

ID:

181711

PubChem CID:

76781869

Reduced:

FSN3O4C20H20 (1)

Stoich.:

ABC3D4E20F20 (1)

Weight, g/mol:

861.262401

ΔHf, kcal/mol:

-154.05

Dipole, Da:

5.23

IP(EA), eV:

 -8.77(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

acetic acid;N-[3-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-[[4-isocyano-5-(2-oxopyrrolidin-1-yl)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-(methanesulfonamido)propanimidate;zinc

Drug info:

PubChemData

Smile

CC1=C(SC2=NC=NC(=C12)NC3=C(C=C(C=C3)F)OC4CCCC4O)C(=O)OC

DOS

IR

Vibrations