Geometry & MOs

Info

ID:	327472
PubChem CID:	126690018
Reduced:	FIN6C24H28 (1)
Stoich.:	ABC6D24E28 (1)
Weight, g/mol:	531.160409
ΔH_f, kcal/mol:	38.27
Dipole, Da:	4.55
IP(EA), eV:	-8.44(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-chloro-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(1,4-dimethylpyrrolidin-3-yl)ethoxy]quinazolin-6-yl]but-2-enamide

Drug info:

PubChemData

Smile

CN1CCC2(C1)CCCN(C2)C3=C(C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5)F)CI)N

DOS

IR

Vibrations