Geometry & MOs

Info

ID:

440006

PubChem CID:

135229877

Reduced:

SF2O3N5C30H35 (1)

Stoich.:

AB2C3D5E30F35 (1)

Weight, g/mol:

476.258754

ΔHf, kcal/mol:

-123.39

Dipole, Da:

8.31

IP(EA), eV:

 -8.69(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-2-[(1E)-1-[1-[(3-fluoro-2-hydroxy-6-methylphenyl)methyl]-3-methylidenepiperazin-2-ylidene]ethyl]-1-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-en-1-one

Drug info:

PubChemData

Smile

C/C=C(/C1=CC=C(C=C1)C(=O)N2CCCC2CN3CCCC3)\N=C4C(=C)NCCN4S(=O)(=O)C5=C(C=CC(=C5)F)F

DOS

IR

Vibrations