Geometry & MOs

Info

ID:	300039
PubChem CID:	118043924
Reduced:	ClFON6H16C22 (1)
Stoich.:	ABCD6E16F22 (1)
Weight, g/mol:	451.136843
ΔH_f, kcal/mol:	39.07
Dipole, Da:	4.87
IP(EA), eV:	-9.27(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-difluorophenyl)-5-fluoro-2-[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=C(C=C3)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations