Geometry & MOs

Info

ID:

59051

PubChem CID:

24770589

Reduced:

SF3N4O4C38H47 (1)

Stoich.:

AB3C4D4E38F47 (1)

Weight, g/mol:

553.13247

ΔHf, kcal/mol:

-161.34

Dipole, Da:

75.85

IP(EA), eV:

 -7.71(-2.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-5-[3-bromo-2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]-5-hydroxypent-4-ene-2,3-dione

Drug info:

PubChemData

Smile

C[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2)C4=C[C@]5(CC/C=C\CCCCN6CC[C@@H]4[C@]7(C6)[C@H]5N8CCCC/C=C\[C@H]8C7)O.C(F)(F)(F)S(=O)(=O)[O-]

DOS

IR

Vibrations