Geometry & MOs

Info

ID:

299971

PubChem CID:

118043613

Reduced:

N3H20C32 (2)

Stoich.:

A3B20C32 (2)

Weight, g/mol:

430.166585

ΔHf, kcal/mol:

349.31

Dipole, Da:

7.59

IP(EA), eV:

 -8.89(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC2=C3C(=C1)C4=C(C=C(C(=C4C3=CC=C2)C5=CC=CC(=C5)C6=CC(=CC=C6)C7=CN=CN=C7)C8=CC=CC(=C8)C9=CC(=CC=C9)C1=CN=CN=C1)C1=CC=CC(=C1)C1=CC(=CC=C1)C1=CN=CN=C1

DOS

IR

Vibrations