Geometry & MOs

Info

ID:	137689
PubChem CID:	52245327
Reduced:	ClON4C18H30 (1)
Stoich.:	ABC4D18E30 (1)
Weight, g/mol:	352.202989
ΔH_f, kcal/mol:	-11.16
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754678
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-piperidin-1-ylethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1/C=C/C(=O)NCC[NH+]2CCCCC2)Cl)CC(C)C

DOS

IR

Vibrations