Geometry & MOs

Info

ID:	300031
PubChem CID:	118043865
Reduced:	ClOF3N7H13C21 (1)
Stoich.:	ABC3D7E13F21 (1)
Weight, g/mol:	419.130614
ΔH_f, kcal/mol:	-40.31
Dipole, Da:	5.22
IP(EA), eV:	-9.51(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations