Geometry & MOs

Info

ID:

135562

PubChem CID:

51893695

Reduced:

FNH3O3C8 (1)

Stoich.:

ABC3D3E8 (1)

Weight, g/mol:

502.05867

ΔHf, kcal/mol:

-34.9

Dipole, Da:

3.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.135506

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1=CC2=C(ON=C2C=C1F)C(=O)[O-]

DOS

IR

Vibrations