Geometry & MOs

Info

ID:	158031
PubChem CID:	56459421
Reduced:	O3N6C22H32 (1)
Stoich.:	A3B6C22D32 (1)
Weight, g/mol:	425.186318
ΔH_f, kcal/mol:	-74.03
Dipole, Da:	2.37
IP(EA), eV:	-8.17(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC(=O)N4CCCCCC4)N)OC

DOS

IR

Vibrations