Geometry & MOs

Info

ID:	175089
PubChem CID:	75854462
Reduced:	NO2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	461.17329
ΔH_f, kcal/mol:	-78.26
Dipole, Da:	3.53
IP(EA), eV:	-8.29(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

Drug info:

PubChemData

Smile

CC(C)COC1=C(C=C(C=C1)C=CC(=O)N(CCC#N)CC2=CC=CO2)OC

DOS

IR

Vibrations