Geometry & MOs

Info

ID:	167141
PubChem CID:	74785691
Reduced:	SN2O3C22H38 (1)
Stoich.:	AB2C3D22E38 (1)
Weight, g/mol:	393.181432
ΔH_f, kcal/mol:	-85.62
Dipole, Da:	17.52
IP(EA), eV:	-5.72(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-oxochromene-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C[NH+]2CCSCC2)OCC(C[NH+]3CCCCCCC3)O

DOS

IR

Vibrations