Geometry & MOs

Info

ID:

445326

PubChem CID:

135266168

Reduced:

ClS3N6O7C51H57 (1)

Stoich.:

AB3C6D7E51F57 (1)

Weight, g/mol:

749.200958

ΔHf, kcal/mol:

-166.98

Dipole, Da:

14.68

IP(EA), eV:

 -8.14(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[4-[3-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfinamide

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)(=O)C6=CC(=C(C=C6)N[C@H](CCN7CCC(CC7)(C)O)CSC8=CC=CC=C8)S(=O)O)C(=O)O

DOS

IR

Vibrations