Geometry & MOs

Info

ID:	300030
PubChem CID:	118043864
Reduced:	ClOF2N7H14C21 (1)
Stoich.:	ABC2D7E14F21 (1)
Weight, g/mol:	471.08222
ΔH_f, kcal/mol:	3.49
Dipole, Da:	6.45
IP(EA), eV:	-9.46(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations