Geometry & MOs

Info

ID:	299999
PubChem CID:	118043781
Reduced:	OF3N7H16C22 (1)
Stoich.:	AB3C7D16E22 (1)
Weight, g/mol:	451.136843
ΔH_f, kcal/mol:	-39.03
Dipole, Da:	6.67
IP(EA), eV:	-9.41(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-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=C(C=CC(=C3)F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations