Geometry & MOs

Info

ID:

226452

PubChem CID:

87357382

Reduced:

Cl3N3O5H40C41 (1)

Stoich.:

A3B3C5D40E41 (1)

Weight, g/mol:

566.07694

ΔHf, kcal/mol:

-85.9

Dipole, Da:

5.38

IP(EA), eV:

 -8.78(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-lambda4-sulfanylidene]-5-methylpyridine-2-sulfonamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C(=C\C=O)/N2CCN(CC2)CC3=CC=C(C=C3)CCOC4=CC=C(C=C4)Cl)OC5=NC=C(C=C5)OCC6=CC=CC=C6Cl.Cl

DOS

IR

Vibrations