Geometry & MOs

Info

ID:	342036
PubChem CID:	127264749
Reduced:	SCl2N2O3C16H16 (1)
Stoich.:	AB2C2D3E16F16 (1)
Weight, g/mol:	304.052717
ΔH_f, kcal/mol:	-65.71
Dipole, Da:	4.83
IP(EA), eV:	-8.54(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[2-(5-chloro-2-fluorophenyl)ethenyl]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CS(=O)CCCNC(=O)C1=NC(=CC=C1)OC2=CC(=C(C=C2)Cl)Cl

DOS

IR

Vibrations