Geometry & MOs

Info

ID:

178193

PubChem CID:

76293339

Reduced:

BrNO3H18C20 (1)

Stoich.:

ABC3D18E20 (1)

Weight, g/mol:

457.104262

ΔHf, kcal/mol:

-63.82

Dipole, Da:

3.18

IP(EA), eV:

 -8.91(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate

Drug info:

PubChemData

Smile

C1COC2=C(C1NC(=O)C=CC3=CC4=C(C=C3)OCC4)C=C(C=C2)Br

DOS

IR

Vibrations