Geometry & MOs

Info

ID:	309217
PubChem CID:	126540491
Reduced:	ON2C29H34 (1)
Stoich.:	AB2C29D34 (1)
Weight, g/mol:	519.178565
ΔH_f, kcal/mol:	18.94
Dipole, Da:	7.86
IP(EA), eV:	-8.88(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-formylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCC1=CC(=C(C=C1CCC2=CC=CC=C2)CNCC(=C)C)C3=CC(=O)C(=CN3)C(=C)C

DOS

IR

Vibrations