Geometry & MOs

Info

ID:

445368

PubChem CID:

135266521

Reduced:

ClS2F3O4N6H38C43 (1)

Stoich.:

AB2C3D4E6F38G43 (1)

Weight, g/mol:

779.247908

ΔHf, kcal/mol:

-101.32

Dipole, Da:

11.9

IP(EA), eV:

 -8.01(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-nitro-4-(phenylsulfanylamino)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide

Drug info:

PubChemData

Smile

CN1C(=C(C(=C1C(F)(F)F)C(=O)O)C2=CC(=CC=C2)N3CCN(CC3)C4=CC=C(C=C4)NSC5=CC(=C(C=C5)NCCSC6=CC=CC=C6)[N+](=O)[O-])C7=CC=C(C=C7)Cl

DOS

IR

Vibrations