Geometry & MOs

Info

ID:	300004
PubChem CID:	118043794
Reduced:	FON7H16C21 (1)
Stoich.:	ABC7D16E21 (1)
Weight, g/mol:	437.121193
ΔH_f, kcal/mol:	56.83
Dipole, Da:	5.56
IP(EA), eV:	-9.47(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations