Geometry & MOs

Info

ID:	300045
PubChem CID:	118043953
Reduced:	OF2N7H17C22 (1)
Stoich.:	AB2C7D17E22 (1)
Weight, g/mol:	469.062092
ΔH_f, kcal/mol:	11.33
Dipole, Da:	8.95
IP(EA), eV:	-9.26(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,6-dichlorophenyl)-5-fluoro-2-[(1S)-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)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations