Geometry & MOs

Info

ID:	299972
PubChem CID:	118043616
Reduced:	FON8H19C22 (1)
Stoich.:	ABC8D19E22 (1)
Weight, g/mol:	446.137035
ΔH_f, kcal/mol:	44.43
Dipole, Da:	4.28
IP(EA), eV:	-8.78(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=O)C3=C(C=CC=C3F)N=C2C(C)NC4=NC(=NC5=C4NC=N5)N

DOS

IR

Vibrations