Geometry & MOs

Info

ID:	66387
PubChem CID:	46504488
Reduced:	ON6C28H28 (1)
Stoich.:	AB6C28D28 (1)
Weight, g/mol:	536.289974
ΔH_f, kcal/mol:	78.04
Dipole, Da:	5.81
IP(EA), eV:	-8.17(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-(3-methylbutoxy)phenyl]-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C=C(C=C2)NC(=O)/C(=C\C3=CC=CC=C3)/C)N4CCN(CC4)C5=NC=CC=N5

DOS

IR

Vibrations