Geometry & MOs

Info

ID:	128670
PubChem CID:	51053754
Reduced:	FN3O3H14C19 (1)
Stoich.:	AB3C3D14E19 (1)
Weight, g/mol:	431.19574
ΔH_f, kcal/mol:	-90.5
Dipole, Da:	7.97
IP(EA), eV:	-9.08(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]-1H-quinazoline-2-carboxamide

Drug info:

PubChemData

Smile

C1C(C2=C(C(=CN2C3=CC(=CC=C3)F)C(=O)O)NC1=O)C4=CN=CC=C4

DOS

IR

Vibrations