Geometry & MOs

Info

ID:	300044
PubChem CID:	118043942
Reduced:	FOCl2N7H14C21 (1)
Stoich.:	ABC2D7E14F21 (1)
Weight, g/mol:	433.146265
ΔH_f, kcal/mol:	39.6
Dipole, Da:	7.55
IP(EA), eV:	-9.43(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations