Geometry & MOs

Info

ID:	313231
PubChem CID:	126612773
Reduced:	FOC15H15 (1)
Stoich.:	ABC15D15 (1)
Weight, g/mol:	594.306687
ΔH_f, kcal/mol:	0.41
Dipole, Da:	3.08
IP(EA), eV:	-9.24(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)(/C(=C\C(=C)C#C)/C1=CC=CC=C1F)O

DOS

IR

Vibrations