Geometry & MOs

Info

ID:	158030
PubChem CID:	56459420
Reduced:	ClFON2H14C16 (1)
Stoich.:	ABCD2E14F16 (1)
Weight, g/mol:	428.253589
ΔH_f, kcal/mol:	-12.03
Dipole, Da:	7.25
IP(EA), eV:	-8.88(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(azepan-1-yl)ethanone

Drug info:

PubChemData

Smile

CN(CCOC1=CC=CC=C1F)C2=CC(=C(C=C2)C#N)Cl

DOS

IR

Vibrations