Geometry & MOs

Info

ID:

445325

PubChem CID:

135266165

Reduced:

O2S3F5N5C42H42 (1)

Stoich.:

A2B3C5D5E42F42 (1)

Weight, g/mol:

996.313939

ΔHf, kcal/mol:

-182.7

Dipole, Da:

6.8

IP(EA), eV:

 -8.07(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-sulfinophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(N(C(=C1C2=CC(=CC=C2)N3CCN(CC3)C4=CC=C(C=C4)NSC5CCC(C(=C5)S(=O)(=O)C(F)(F)F)NSC6=CC=CC=C6)C7=CC(=C(C=C7)F)F)C)C

DOS

IR

Vibrations