Geometry & MOs

Info

ID:

382432

PubChem CID:

134973576

Reduced:

NO4S4C16H19 (1)

Stoich.:

AB4C4D16E19 (1)

Weight, g/mol:

476.313789

ΔHf, kcal/mol:

-78.69

Dipole, Da:

4.82

IP(EA), eV:

 -8.7(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(C1=C(SC(=S)S1)/C=N/S(=O)(=O)C2=CC=C(C=C2)C)OCC

DOS

IR

Vibrations