Geometry & MOs

Info

ID:	133867
PubChem CID:	51605055
Reduced:	ClN2S2O7H13C19 (1)
Stoich.:	AB2C2D7E13F19 (1)
Weight, g/mol:	386.211804
ΔH_f, kcal/mol:	-23.73
Dipole, Da:	20.85
IP(EA), eV:	-7.98(-4.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-acetyl-N-[[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CC(=C2[O-])SCCC(=O)[O-])NS(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

DOS

IR

Vibrations