Geometry & MOs

Info

ID:	300047
PubChem CID:	118043957
Reduced:	OF3N7H16C22 (1)
Stoich.:	AB3C7D16E22 (1)
Weight, g/mol:	483.077742
ΔH_f, kcal/mol:	-40.93
Dipole, Da:	7.97
IP(EA), eV:	-9.49(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,5-dichlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC(=CC(=C3)F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations