Geometry & MOs

Info

ID:

174944

PubChem CID:

75836935

Reduced:

ClON3C16H23 (1)

Stoich.:

ABC3D16E23 (1)

Weight, g/mol:

396.228717

ΔHf, kcal/mol:

2.24

Dipole, Da:

3.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.115667

Charge, e:

 1

Chem-info

IUPAC name:

3-(butanoylamino)-N-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-3-yl]benzamide

Drug info:

PubChemData

Smile

CCC(C)OC1=C(C=C(C=C1)C[NH2+]CCC2=CN=CN2)Cl

DOS

IR

Vibrations