Geometry & MOs

Info

ID:	174949
PubChem CID:	75837350
Reduced:	O2N3C20H26 (1)
Stoich.:	A2B3C20D26 (1)
Weight, g/mol:	317.197751
ΔH_f, kcal/mol:	35.1
Dipole, Da:	2.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.038711
Charge, e:	1

Chem-info

IUPAC name:

N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(1-piperidin-1-ium-1-ylethyl)furan-2-carboxamide

Drug info:

PubChemData

Smile

CC(C1=NC=NC=C1)[NH+](C)CC2=C(C=C(C=C2)OCC=C)OCC=C

DOS

IR

Vibrations