Geometry & MOs

Info

ID:

445376

PubChem CID:

135266601

Reduced:

ClS2F3O6N7H45C47 (1)

Stoich.:

AB2C3D6E7F45G47 (1)

Weight, g/mol:

455.144967

ΔHf, kcal/mol:

-201.01

Dipole, Da:

5.94

IP(EA), eV:

 -8.33(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-(2-aminoethyl)-4-N-ethyl-1-N-[3-nitro-4-(phenylsulfanylamino)phenyl]sulfanylbenzene-1,4-diamine

Drug info:

PubChemData

Smile

CC1C(=CC2C3=C(N(C(=C3C(=O)N4C2=C1C(CC4)O)C(F)(F)F)C)C5=CC=C(C=C5)Cl)N6CCN(CC6)C7=CC=C(C=C7)NS(=O)(=O)C8=CC(=C(C=C8)NCCSC9=CC=CC=C9)[N+](=O)[O-]

DOS

IR

Vibrations