Geometry & MOs

Info

ID:

379569

PubChem CID:

134445768

Reduced:

N5H39C59 (1)

Stoich.:

A5B39C59 (1)

Weight, g/mol:

623.175789

ΔHf, kcal/mol:

388.73

Dipole, Da:

5.79

IP(EA), eV:

 -8.41(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-5-one

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2C3=CC=CC=C3C1C4=C(C(=C(C(=C4N5C6=CC=CC=C6C7=CC=CC=C75)N8C9C=CC=CC9C1=CC=CC=C18)C#N)N1C2=CC=CC=C2C2=CC=CC=C21)C#N

DOS

IR

Vibrations