Geometry & MOs

Info

ID:

445371

PubChem CID:

135266559

Reduced:

ClF3S3O4N6C50H52 (1)

Stoich.:

AB3C3D4E6F50G52 (1)

Weight, g/mol:

933.243081

ΔHf, kcal/mol:

-189.99

Dipole, Da:

7.96

IP(EA), eV:

 -8.08(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-butyl-5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid

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)NSC6=CC(=C(C=C6)N[C@H](CCN7CCCC7)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O

DOS

IR

Vibrations