Geometry & MOs

Info

ID:	392089
PubChem CID:	135012772
Reduced:	SN3C18H22 (1)
Stoich.:	AB3C18D22 (1)
Weight, g/mol:	317.072179
ΔH_f, kcal/mol:	54.25
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.220808
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R)-2-nitro-1-phenyl-2-phenylsulfanylethyl] acetate

Drug info:

PubChemData

Smile

C[N+]1=C(/C(=C/NC2CCCCC2)/C3=CC=CC=C31)SCC#N

DOS

IR

Vibrations