Molecule

ID:67597

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrNO₂
Molecular Mass
226.02686
Exact Mass
224.94254037
Charge
0
InChI
InChI=1S/C8H4BrNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
InChIKey
OCVKSIWBTJCXPV-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1=O)cccc2Br
Isomeric Smiles
N1C(=O)C(=O)c2cccc(c12)Br
Calculated Properties
JChem
Acid pKa
8.479688
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.369864
LogD (pH = 7.4)
2.3373704
Log P
2.3702962
Molar Refractivity
48.0978
Polarizability
17.512556
Polar Surface Area
46.17
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation