Geometry & MOs

Info

ID:	299998
PubChem CID:	118043779
Reduced:	FOCl2N6H15C22 (1)
Stoich.:	ABC2D6E15F22 (1)
Weight, g/mol:	451.136843
ΔH_f, kcal/mol:	30.55
Dipole, Da:	8.3
IP(EA), eV:	-9.19(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=CC2=C(C=C(C=C2)F)C(=O)N1C3=CC(=CC(=C3)Cl)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations