Geometry & MOs

Info

ID:	299995
PubChem CID:	118043770
Reduced:	OF3N6H17C23 (1)
Stoich.:	AB3C6D17E23 (1)
Weight, g/mol:	449.116714
ΔH_f, kcal/mol:	-46.44
Dipole, Da:	5.55
IP(EA), eV:	-9.09(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-chlorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C1=CC2=C(C=C(C=C2)F)C(=O)N1C3=C(C=CC=C3F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations