Geometry & MOs

Info

ID:	68436
PubChem CID:	46508402
Reduced:	SN2O5C26H32 (1)
Stoich.:	AB2C5D26E32 (1)
Weight, g/mol:	360.126551
ΔH_f, kcal/mol:	-179.03
Dipole, Da:	7.66
IP(EA), eV:	-9.19(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidine

Drug info:

PubChemData

Smile

CCCCN1C(C(CCC1=O)C(=O)OCC(=O)N2CCC3=C(C2)C=CS3)C4=CC=CC=C4OC

DOS

IR

Vibrations