Geometry & MOs

Info

ID:

445334

PubChem CID:

135266236

Reduced:

ClS2O5N6H41C43 (1)

Stoich.:

AB2C5D6E41F43 (1)

Weight, g/mol:

807.195204

ΔHf, kcal/mol:

14.76

Dipole, Da:

11.23

IP(EA), eV:

 -8.17(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]furan-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)C6=CC(=C(C=C6)NSC7=CC=CC=C7)[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations