Geometry & MOs

Info

ID:

445331

PubChem CID:

135266184

Reduced:

ClF3S3O5N6C48H48 (1)

Stoich.:

AB3C3D5E6F48G48 (1)

Weight, g/mol:

824.177301

ΔHf, kcal/mol:

-207.53

Dipole, Da:

5.37

IP(EA), eV:

 -8.05(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-chloro-4-(4-chlorophenyl)-1-methyl-3-[3-[4-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)C6=CC(=C(C=C6)NCCSC7=CC=CC=C7)S(=O)(=O)C(F)(F)F)C(=O)N8CCOCC8

DOS

IR

Vibrations