Geometry & MOs

Info

ID:

445351

PubChem CID:

135266401

Reduced:

FS2O3N6C50H59 (1)

Stoich.:

AB2C3D6E50F59 (1)

Weight, g/mol:

804.231924

ΔHf, kcal/mol:

-33.61

Dipole, Da:

4.18

IP(EA), eV:

 -7.73(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfinamide

Drug info:

PubChemData

Smile

CC1=CC(CCC1N[C@H](CCN2CCOCC2)CSC3=CC=CC=C3)S(=O)NC4=CC=C(C=C4)N5CCN(CC5)C6=CC=CC(=C6)C7=C(N(C(=C7C=O)C)C)C8=CC=C(C=C8)F

DOS

IR

Vibrations