Geometry & MOs

Info

ID:

445337

PubChem CID:

135266251

Reduced:

ClF3S3O4N5H43C46 (1)

Stoich.:

AB3C3D4E5F43G46 (1)

Weight, g/mol:

946.23833

ΔHf, kcal/mol:

-132.38

Dipole, Da:

7.47

IP(EA), eV:

 -8.32(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-N-cyclopropyl-1,2-dimethyl-4-[3-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-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)NS(=O)C5=CC(=C(C=C5)NCCSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C(=O)NCCN(C)C

DOS

IR

Vibrations