Geometry & MOs

Info

ID:

85527

PubChem CID:

49876379

Reduced:

NOBr2C9H16 (1)

Stoich.:

ABC2D9E16 (1)

Weight, g/mol:

359.94761

ΔHf, kcal/mol:

-51.11

Dipole, Da:

2.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754903

Charge, e:

 -1

Chem-info

IUPAC name:

methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate;bromide

Drug info:

PubChemData

Smile

C1CCC(=O)C(C1)CNCCBr.[Br-]

DOS

IR

Vibrations