Geometry & MOs

Info

ID:	300003
PubChem CID:	118043792
Reduced:	FOCl2N7H16C22 (1)
Stoich.:	ABC2D7E16F22 (1)
Weight, g/mol:	401.140036
ΔH_f, kcal/mol:	39.25
Dipole, Da:	6.58
IP(EA), eV:	-9.29(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-fluoro-3-phenyl-2-[(1R)-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=C(C=CC(=C3)Cl)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations