Geometry & MOs

Info

ID:	140687
PubChem CID:	52741225
Reduced:	OS2N3C19H28 (1)
Stoich.:	AB2C3D19E28 (1)
Weight, g/mol:	440.258303
ΔH_f, kcal/mol:	-29.04
Dipole, Da:	11.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755586
Charge, e:	1

Chem-info

IUPAC name:

3-(diethylsulfamoyl)-N-[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-yl]-4-methoxybenzamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[NH+](C1)C[C@@H](C)NC(=O)CSC2=NC3=CC=CC=C3S2)C

DOS

IR

Vibrations