Geometry & MOs

Info

ID:	300012
PubChem CID:	118043821
Reduced:	OF2N7H15C21 (1)
Stoich.:	AB2C7D15E21 (1)
Weight, g/mol:	437.121193
ΔH_f, kcal/mol:	9.51
Dipole, Da:	6.81
IP(EA), eV:	-9.57(-1.3)
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)ethyl]quinazolin-4-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations