Geometry & MOs

Info

ID:	28874
PubChem CID:	830181
Reduced:	ON4C20H22 (1)
Stoich.:	AB4C20D22 (1)
Weight, g/mol:	240.101111
ΔH_f, kcal/mol:	36.66
Dipole, Da:	11.24
IP(EA), eV:	-8.56(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCC1=C(C2=NC3=CC=CC=C3N2C(=C1)NC[C@H]4CCCO4)C#N

DOS

IR

Vibrations