Geometry & MOs

Info

ID:	300029
PubChem CID:	118043857
Reduced:	FOCl2N7H14C21 (1)
Stoich.:	ABC2D7E14F21 (1)
Weight, g/mol:	453.091642
ΔH_f, kcal/mol:	44.24
Dipole, Da:	4.95
IP(EA), eV:	-9.41(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-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)C(=O)N1C3=C(C(=CC=C3)Cl)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations