Geometry & MOs

Info

ID:	245311
PubChem CID:	99443279
Reduced:	SCl3O4H13C16 (1)
Stoich.:	AB3C4D13E16 (1)
Weight, g/mol:	471.240103
ΔH_f, kcal/mol:	-145.1
Dipole, Da:	3.89
IP(EA), eV:	-9.14(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1C2=C(C(=CC(=C2)Cl)CS(=O)(=O)CC3=C(C=C(C=C3)Cl)Cl)OCO1

DOS

IR

Vibrations