Geometry & MOs

Info

ID:	133947
PubChem CID:	51618174
Reduced:	ClSO2N3C16H19 (1)
Stoich.:	ABC2D3E16F19 (1)
Weight, g/mol:	409.212732
ΔH_f, kcal/mol:	-30.47
Dipole, Da:	12.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918482
Charge, e:	1

Chem-info

IUPAC name:

(E)-N-(1-benzylpiperidin-1-ium-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)CN2C(=O)/C(=C\C3=CC=C(C=C3)Cl)/SC2=O

DOS

IR

Vibrations