Geometry & MOs

Info

ID:	170613
PubChem CID:	75258635
Reduced:	SO2N4C16H20 (1)
Stoich.:	AB2C4D16E20 (1)
Weight, g/mol:	309.131112
ΔH_f, kcal/mol:	-11.31
Dipole, Da:	2.29
IP(EA), eV:	-8.96(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylethanone

Drug info:

PubChemData

Smile

COC(=O)C12CNCC1CN(C2)CC3=CC=CN3C4=NC=CS4

DOS

IR

Vibrations