Geometry & MOs

Info

ID:

132762

PubChem CID:

51415734

Reduced:

SN3O4C14H14 (1)

Stoich.:

AB3C4D14E14 (1)

Weight, g/mol:

434.290648

ΔHf, kcal/mol:

-86.54

Dipole, Da:

1.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761347

Charge, e:

 1

Chem-info

IUPAC name:

3-(3,4-dimethoxycyclohexyl)-4-hydroxy-2-methyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-5,6,8,8a-tetrahydrochromen-7-one

Drug info:

PubChemData

Smile

CCOC(=C(C1=NN=C(O1)C2=CC=C(C=C2)OC)C(=S)N)[O-]

DOS

IR

Vibrations