Geometry & MOs

Info

ID:

165123

PubChem CID:

74502607

Reduced:

ClN3O6H11C19 (1)

Stoich.:

AB3C6D11E19 (1)

Weight, g/mol:

382.2654

ΔHf, kcal/mol:

3.47

Dipole, Da:

7.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.288414

Charge, e:

 2

Chem-info

IUPAC name:

cyclohexyl-[2-hydroxy-3-[3-[(3-methylsulfanylpropylazaniumyl)methyl]phenoxy]propyl]-methylazanium

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN=CC2=CC=C(O2)C3=CC(=C(C=C3)C(=O)[O-])Cl

DOS

IR

Vibrations