Geometry & MOs

Info

ID:

160226

PubChem CID:

57309572

Reduced:

SN2O5C23H35 (1)

Stoich.:

AB2C5D23E35 (1)

Weight, g/mol:

320.222569

ΔHf, kcal/mol:

-201.03

Dipole, Da:

6.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754233

Charge, e:

 1

Chem-info

IUPAC name:

(2R)-1-[2-(1-adamantyl)-2-oxoethyl]-2-methylpiperidin-1-ium-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)SCC(CCCNC(=O)OCC1=CC=C(C=C1)OC)C(=O)[N+]2(CCCCC2)C

DOS

IR

Vibrations