Geometry & MOs

Info

ID:	300046
PubChem CID:	118043956
Reduced:	FOCl2N7H14C21 (1)
Stoich.:	ABC2D7E14F21 (1)
Weight, g/mol:	451.136843
ΔH_f, kcal/mol:	41.1
Dipole, Da:	6.65
IP(EA), eV:	-9.31(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=C(C=CC=C3Cl)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations