Molecule

ID:16307

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrNO₂
Molecular Mass
226.02686
Exact Mass
224.94254037
Charge
0
InChI
InChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
InChIKey
ITRAKBJPMLKWIW-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1=O)c(Br)ccc2
Isomeric Smiles
c12C(=O)C(=O)Nc1cccc2Br
Calculated Properties
JChem
Acid pKa
8.844602
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3701096
LogD (pH = 7.4)
2.3557446
Log P
2.3702962
Molar Refractivity
48.0978
Polarizability
17.510904
Polar Surface Area
46.17
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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