Geometry & MOs

Info

ID:	179336
PubChem CID:	76468731
Reduced:	SO4F5N5C21H24 (1)
Stoich.:	AB4C5D5E21F24 (1)
Weight, g/mol:	455.21551
ΔH_f, kcal/mol:	-314.74
Dipole, Da:	9.38
IP(EA), eV:	-9.35(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2-fluorophenyl)methyl]-N-(3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)thiomorpholine-2-carboxamide

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=C(C=C(C(=C1)F)NC2CCCCN(C2=O)C3CCN(CC3)C4=NOC(=N4)C(F)(F)F)F

DOS

IR

Vibrations