Geometry & MOs

Info

ID:	139367
PubChem CID:	52518647
Reduced:	ClS2N3O3H13C15 (1)
Stoich.:	AB2C3D3E13F15 (1)
Weight, g/mol:	368.197417
ΔH_f, kcal/mol:	35.39
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762160
Charge, e:	1

Chem-info

IUPAC name:

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(6-methylpyridin-2-yl)piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1=NOC(=N1)C2=CC=C(C=C2)[N-]S(=O)(=O)C3=CC=C(S3)Cl

DOS

IR

Vibrations