Geometry & MOs

Info

ID:	141212
PubChem CID:	52839110
Reduced:	OS2N3C22H31 (1)
Stoich.:	AB2C3D22E31 (1)
Weight, g/mol:	421.29788
ΔH_f, kcal/mol:	-21.72
Dipole, Da:	3.43
IP(EA), eV:	-8.69(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-[2-methyl-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propyl]pentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCN(C1)C(C)(C)CNC(=O)C2=CC=CC=C2SCC3=CSC(=N3)C

DOS

IR

Vibrations