Geometry & MOs

Info

ID:	61362
PubChem CID:	26708578
Reduced:	ClN3O5H14C18 (1)
Stoich.:	AB3C5D14E18 (1)
Weight, g/mol:	422.094786
ΔH_f, kcal/mol:	-31.86
Dipole, Da:	4.33
IP(EA), eV:	-9.71(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-methyl-2-nitrophenyl) (3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)[N+](=O)[O-])OC(=O)CCC2=NC(=NO2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations