Geometry & MOs

Info

ID:	135440
PubChem CID:	51871001
Reduced:	ClSO3N6C20H21 (1)
Stoich.:	ABC3D6E20F21 (1)
Weight, g/mol:	486.142972
ΔH_f, kcal/mol:	44.17
Dipole, Da:	7.91
IP(EA), eV:	-9.1(-1.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(2-chlorophenyl)-2-[[1-(3,4-difluorophenyl)sulfonylpiperidine-4-carbonyl]amino]ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NC[C@H](C3=CC=CC=C3Cl)N(C)C)[N+](=O)[O-]

DOS

IR

Vibrations