Geometry & MOs

Info

ID:	137687
PubChem CID:	52245325
Reduced:	ClON4C18H30 (1)
Stoich.:	ABC4D18E30 (1)
Weight, g/mol:	352.202989
ΔH_f, kcal/mol:	-25.09
Dipole, Da:	5.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.041689
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)NCC[NH+]2CCCCC2)Cl

DOS

IR

Vibrations