Geometry & MOs

Info

ID:

445333

PubChem CID:

135266194

Reduced:

ClS2O4N7H34C38 (1)

Stoich.:

AB2C4D7E34F38 (1)

Weight, g/mol:

820.226838

ΔHf, kcal/mol:

85.96

Dipole, Da:

8.33

IP(EA), eV:

 -8.12(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)NSC7=CC=CC=C7)[N+](=O)[O-]

DOS

IR

Vibrations