Geometry & MOs

Info

ID:	138875
PubChem CID:	52438130
Reduced:	ClSN4O4C21H21 (1)
Stoich.:	ABC4D4E21F21 (1)
Weight, g/mol:	254.106671
ΔH_f, kcal/mol:	-20.65
Dipole, Da:	5.51
IP(EA), eV:	-9.05(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(N=C(N=C3S2)CN4CCOCC4)OC5=C(C=C(C=C5)[N+](=O)[O-])Cl

DOS

IR

Vibrations