Geometry & MOs

Info

ID:

226972

PubChem CID:

87559297

Reduced:

F3O3N8H41C46 (1)

Stoich.:

A3B3C8D41E46 (1)

Weight, g/mol:

531.393711

ΔHf, kcal/mol:

-95.71

Dipole, Da:

4.57

IP(EA), eV:

 -8.83(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[2,4-bis(4-methylpiperazin-1-yl)phenyl]-3-[3-(dibutylamino)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC(=O)N1CCC(CC1)N2C=NC3=C(C=CN=C32)C4=CC5=CC=CC=C5C=C4.C1CN(CCC1N2C=NC3=C(C=CN=C32)C4=CC5=CC=CC=C5C=C4)C(=O)C(F)(F)F

DOS

IR

Vibrations