Geometry & MOs

Info

ID:

445336

PubChem CID:

135266249

Reduced:

ClF3S3O4N5H41C44 (1)

Stoich.:

AB3C3D4E5F41G44 (1)

Weight, g/mol:

917.211781

ΔHf, kcal/mol:

-176.23

Dipole, Da:

8.54

IP(EA), eV:

 -7.78(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-1,2-dimethyl-4-[3-[2-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]ethynyl]phenyl]pyrrole-3-carboxamide

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)NSC6=CC(=C(C=C6)NCCSC7=CC=CC=C7)S(=O)(=O)C(F)(F)F)C(=O)O

DOS

IR

Vibrations