Geometry & MOs

Info

ID:	137686
PubChem CID:	52245188
Reduced:	N2O2C10H13 (2)
Stoich.:	A2B2C10D13 (2)
Weight, g/mol:	353.210814
ΔH_f, kcal/mol:	-102.74
Dipole, Da:	10.16
IP(EA), eV:	-9.22(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)N(C)CC(=O)NC1=NOC(=C1)C)NC(=O)C2=CC=CC=C2

DOS

IR

Vibrations