Geometry & MOs

Info

ID:	300021
PubChem CID:	118043841
Reduced:	FOCl2N7H14C21 (1)
Stoich.:	ABC2D7E14F21 (1)
Weight, g/mol:	469.062092
ΔH_f, kcal/mol:	47.81
Dipole, Da:	9.73
IP(EA), eV:	-9.15(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-3-(4-chlorophenyl)-6-fluoro-2-[(1S)-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=CC=CC=C3Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations