Geometry & MOs

Info

ID:

445329

PubChem CID:

135266179

Reduced:

Cl2F3S3O4N5H40C42 (1)

Stoich.:

A2B3C3D4E5F40G42 (1)

Weight, g/mol:

1078.316974

ΔHf, kcal/mol:

-190.1

Dipole, Da:

11.62

IP(EA), eV:

 -8.1(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[4-[3-[3-(4-chlorophenyl)-1-(dihydroxymethyl)-5,6,7,8-tetrahydroindolizin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC(=C3)Cl)N4CCN(CC4)C5=CC=C(C=C5)NSC6CCC(C(=C6)S(=O)(=O)C(F)(F)F)NSC7=CC=CC=C7)C(=O)O

DOS

IR

Vibrations