Geometry & MOs

Info

ID:	138677
PubChem CID:	52406928
Reduced:	N3O4C21H26 (1)
Stoich.:	A3B4C21D26 (1)
Weight, g/mol:	406.193567
ΔH_f, kcal/mol:	-61.49
Dipole, Da:	3.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762673
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-N-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1[C@H](CNC(=O)C2=CC=CC=C2[N+](=O)[O-])[NH+]3CCCCC3

DOS

IR

Vibrations