Geometry & MOs

Info

ID:	214337
PubChem CID:	84975204
Reduced:	SF2N4O4C16H20 (1)
Stoich.:	AB2C4D4E16F20 (1)
Weight, g/mol:	354.08171
ΔH_f, kcal/mol:	-258.56
Dipole, Da:	8.12
IP(EA), eV:	-9.34(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)SC(F)F)C)CCC(=O)OC(C)C(=O)N2CCNC2=O

DOS

IR

Vibrations