Geometry & MOs

Info

ID:	186478
PubChem CID:	77438844
Reduced:	OF2N5C22H27 (1)
Stoich.:	AB2C5D22E27 (1)
Weight, g/mol:	403.248444
ΔH_f, kcal/mol:	-58.13
Dipole, Da:	3.37
IP(EA), eV:	-8.34(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[6-(4-aminopiperidin-1-yl)pyrazin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(CNC1)OC2=NC=CC(=N2)C3C4CC(CCC4NN3)C5=C(C=CC=C5F)F

DOS

IR

Vibrations