Geometry & MOs

Info

ID:	166347
PubChem CID:	74674467
Reduced:	SN2O6C22H31 (1)
Stoich.:	AB2C6D22E31 (1)
Weight, g/mol:	470.217877
ΔH_f, kcal/mol:	-206.82
Dipole, Da:	7.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756208
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

Drug info:

PubChemData

Smile

CC(C(=O)N(C)C1CCS(=O)(=O)C1)[NH+]2CCC(CC2)C(=O)C3=CC4=C(C=C3)OCCO4

DOS

IR

Vibrations