Geometry & MOs

Info

ID:

173740

PubChem CID:

75677080

Reduced:

BrO2N5H9C11 (1)

Stoich.:

AB2C5D9E11 (1)

Weight, g/mol:

493.089189

ΔHf, kcal/mol:

26.18

Dipole, Da:

6.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.763458

Charge, e:

 -1

Chem-info

IUPAC name:

5-[6-(2-methoxybenzoyl)oxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene]-2-sulfanylidene-1,3-thiazol-4-olate

Drug info:

PubChemData

Smile

C1CN=C(C2=C(C1=C3C(=O)N=C(N3)N)C=C(N2)Br)[O-]

DOS

IR

Vibrations