Geometry & MOs

Info

ID:	140573
PubChem CID:	52720936
Reduced:	SN3O3C22H36 (1)
Stoich.:	AB3C3D22E36 (1)
Weight, g/mol:	441.10856
ΔH_f, kcal/mol:	-107.3
Dipole, Da:	6.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755035
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N-[(2R)-1-[[(3S)-1-ethylpiperidin-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@](C1)(CNC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3CCCC3)[NH+](C)C

DOS

IR

Vibrations