Geometry & MOs

Info

ID:

88755

PubChem CID:

49956516

Reduced:

BrN2O3H10C12 (1)

Stoich.:

AB2C3D10E12 (1)

Weight, g/mol:

241.020724

ΔHf, kcal/mol:

41.76

Dipole, Da:

6.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750871

Charge, e:

 -2

Chem-info

IUPAC name:

2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dichloride

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)OCC2=CC=C(C=C2)[N+](=O)[O-].[Br-]

DOS

IR

Vibrations