Geometry & MOs

Info

ID:	300048
PubChem CID:	118043958
Reduced:	FOCl2N7H16C22 (1)
Stoich.:	ABC2D7E16F22 (1)
Weight, g/mol:	415.155686
ΔH_f, kcal/mol:	34.73
Dipole, Da:	8.08
IP(EA), eV:	-9.43(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=C(C=CC(=C3)Cl)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations