Geometry & MOs

Info

ID:

40886

PubChem CID:

8144905

Reduced:

NO5C16H22 (1)

Stoich.:

AB5C16D22 (1)

Weight, g/mol:

392.08613

ΔHf, kcal/mol:

-173.81

Dipole, Da:

5.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.178443

Charge, e:

 1

Chem-info

IUPAC name:

ethyl 1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CC2=CC3=C(C=C2O)OCO3

DOS

IR

Vibrations