Geometry & MOs

Info

ID:	65295
PubChem CID:	29211942
Reduced:	SO2N3C21H29 (1)
Stoich.:	AB2C3D21E29 (1)
Weight, g/mol:	405.192666
ΔH_f, kcal/mol:	-64.92
Dipole, Da:	5.43
IP(EA), eV:	-8.54(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(1,3-benzodioxol-4-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CSCC(=O)N/N=C\2/C[C@H]3CC[C@@]2(C3(C)C)C

DOS

IR

Vibrations