Geometry & MOs

Info

ID:	223587
PubChem CID:	85335279
Reduced:	ClN2O2C27H27 (1)
Stoich.:	AB2C2D27E27 (1)
Weight, g/mol:	445.222623
ΔH_f, kcal/mol:	-6.08
Dipole, Da:	3.18
IP(EA), eV:	-8.96(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-benzyl-6-[1-[2-(methylamino)ethyl-[(6-oxo-3H-pyridin-3-yl)methyl]amino]propylidene]pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCC=C3C4=CC=CC=C4COC5=C3N=CC=C5

DOS

IR

Vibrations