Geometry & MOs

Info

ID:	137222
PubChem CID:	52172818
Reduced:	FN3O6H14C15 (1)
Stoich.:	AB3C6D14E15 (1)
Weight, g/mol:	351.086663
ΔH_f, kcal/mol:	-97.67
Dipole, Da:	5.16
IP(EA), eV:	-9.74(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-2-(2-fluoro-4-nitroanilino)-1-(4-nitrophenyl)propane-1,3-diol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1[C@H]([C@@H](CO)NC2=C(C=C(C=C2)[N+](=O)[O-])F)O)[N+](=O)[O-]

DOS

IR

Vibrations