Geometry & MOs

Info

ID:	137859
PubChem CID:	52273690
Reduced:	BrSO2N3H14C17 (1)
Stoich.:	ABC2D3E14F17 (1)
Weight, g/mol:	378.25568
ΔH_f, kcal/mol:	-33.76
Dipole, Da:	6.88
IP(EA), eV:	-9.22(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(2-fluorophenyl)ethyl]-1-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1Br)NC(=O)C2=CC3=C(C=C2)C(=O)NC(=S)N3

DOS

IR

Vibrations