Geometry & MOs

Info

ID:	416642
PubChem CID:	135089900
Reduced:	FOCl2N3C16H18 (1)
Stoich.:	ABC2D3E16F18 (1)
Weight, g/mol:	325.128723
ΔH_f, kcal/mol:	-62.46
Dipole, Da:	4.18
IP(EA), eV:	-9.16(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@H]2O)CC3=CC(=C(C=C3Cl)Cl)F

DOS

IR

Vibrations