Geometry & MOs

Info

ID:	300017
PubChem CID:	118043829
Reduced:	ClON7H22C24 (1)
Stoich.:	ABC7D22E24 (1)
Weight, g/mol:	444.182235
ΔH_f, kcal/mol:	69.64
Dipole, Da:	3.71
IP(EA), eV:	-8.85(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-6-fluoro-3-(2-methylphenyl)quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3C)NC4=NC(=NC5=C4NC=N5)N

DOS

IR

Vibrations