Geometry & MOs

Info

ID:

139254

PubChem CID:

52498819

Reduced:

OSN3C18H26 (1)

Stoich.:

ABC3D18E26 (1)

Weight, g/mol:

379.229348

ΔHf, kcal/mol:

-15.83

Dipole, Da:

4.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.769569

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea

Drug info:

PubChemData

Smile

CCCC1=C(C=C(S1)C(=O)N2CCCC[C@H]2C3=[NH+]C=CN3)CC

DOS

IR

Vibrations