Geometry & MOs

Info

ID:	226823
PubChem CID:	87558534
Reduced:	ON8C27H38 (1)
Stoich.:	AB8C27D38 (1)
Weight, g/mol:	460.216221
ΔH_f, kcal/mol:	31.43
Dipole, Da:	3.67
IP(EA), eV:	-8.35(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CNC1(CCC2=C(C1)C(=O)N(C(=N2)CCCCN3CCN(CC3)C4=NC5=CC=CC=C5C=C4)N)NC

DOS

IR

Vibrations