Geometry & MOs

Info

ID:	300020
PubChem CID:	118043837
Reduced:	ClOF3N7H13C21 (1)
Stoich.:	ABC3D7E13F21 (1)
Weight, g/mol:	469.062092
ΔH_f, kcal/mol:	-45.49
Dipole, Da:	8.65
IP(EA), eV:	-9.5(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-3-(2-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(=C3)F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations