Geometry & MOs

Info

ID:

167338

PubChem CID:

74811339

Reduced:

SN4O4C22H33 (1)

Stoich.:

AB4C4D22E33 (1)

Weight, g/mol:

339.182101

ΔHf, kcal/mol:

-122.6

Dipole, Da:

1.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.897924

Charge, e:

 1

Chem-info

IUPAC name:

2-[[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-2-yl]amino]-3-methylbutan-1-ol

Drug info:

PubChemData

Smile

CCOC(=O)CC1COCC[NH+]1CC2=C(N=C3N2C=CS3)C(=O)N4CCCCCCC4

DOS

IR

Vibrations