Geometry & MOs

Info

ID:	300019
PubChem CID:	118043834
Reduced:	ON8C24H24 (1)
Stoich.:	AB8C24D24 (1)
Weight, g/mol:	471.08222
ΔH_f, kcal/mol:	74.76
Dipole, Da:	6.7
IP(EA), eV:	-8.74(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@@H](C1=NC2=CC=CC(=C2C(=O)N1C3=CC=CC=C3C)C)NC4=NC(=NC5=C4NC=N5)N

DOS

IR

Vibrations