Geometry & MOs

Info

ID:	430380
PubChem CID:	135170444
Reduced:	N2O3C12H12 (1)
Stoich.:	A2B3C12D12 (1)
Weight, g/mol:	549.205529
ΔH_f, kcal/mol:	-49.51
Dipole, Da:	2.86
IP(EA), eV:	-8.87(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]hexyl]-4-cyanobenzamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)OC(=O)OC)C2=CC=CC=C2

DOS

IR

Vibrations