Geometry & MOs

Info

ID:

445360

PubChem CID:

135266476

Reduced:

ClF3O3S3N7C54H59 (1)

Stoich.:

AB3C3D3E7F54G59 (1)

Weight, g/mol:

835.237737

ΔHf, kcal/mol:

-97.43

Dipole, Da:

8.47

IP(EA), eV:

 -7.96(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(4-chlorophenyl)-N,1-dimethyl-3-[3-[4-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC=CC(=C3)C#CC4=CC=C(C=C4)NSC5=CC(=C(C=C5)N[C@H](CCN(C)C)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C(=O)NCCCN7CCN(CC7)C

DOS

IR

Vibrations