Geometry & MOs

Info

ID:	300001
PubChem CID:	118043785
Reduced:	FOCl2N7H16C22 (1)
Stoich.:	ABC2D7E16F22 (1)
Weight, g/mol:	449.116714
ΔH_f, kcal/mol:	37.51
Dipole, Da:	5.18
IP(EA), eV:	-9.38(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-chlorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@@H](C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=C(C=CC=C3Cl)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations