Geometry & MOs

Info

ID:	137748
PubChem CID:	52256689
Reduced:	O2N4C19H23 (1)
Stoich.:	A2B4C19D23 (1)
Weight, g/mol:	411.113188
ΔH_f, kcal/mol:	-2.03
Dipole, Da:	5.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.985618
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CCCC[C@H](CC)CNC(=C1C=NN2C1=NC(=O)C3=CC=CC=C32)[O-]

DOS

IR

Vibrations