Geometry & MOs

Info

ID:

445328

PubChem CID:

135266173

Reduced:

O2S3F5N5H36C42 (1)

Stoich.:

A2B3C5D5E36F42 (1)

Weight, g/mol:

901.157158

ΔHf, kcal/mol:

-181.91

Dipole, Da:

5.27

IP(EA), eV:

 -7.9(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-4-[3-chloro-5-[4-[4-[[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C)C2=CC=C(C=C2)F)C3=C(C=CC(=C3)N4CCN(CC4)C5=CC=C(C=C5)NSC6=CC(=C(C=C6)NSC7=CC=CC=C7)SC(F)(F)F)F)C(=O)O

DOS

IR

Vibrations