Geometry & MOs

Info

ID:	300011
PubChem CID:	118043820
Reduced:	ClFON7H17C22 (1)
Stoich.:	ABCD7E17F22 (1)
Weight, g/mol:	419.130614
ΔH_f, kcal/mol:	42.95
Dipole, Da:	7.15
IP(EA), eV:	-9.36(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations