Molecule

ID:15468

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₂
Molecular Mass
202.00546
Exact Mass
200.94254037
Charge
0
InChI
InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey
AVXWWBFBRTXBRM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccncc1Br
Isomeric Smiles
c1(C(=O)O)c(Br)cncc1
Calculated Properties
JChem
Acid pKa
3.5069296
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.80826783
LogD (pH = 7.4)
-2.192995
Log P
1.181909
Molar Refractivity
38.7801
Polarizability
14.827655
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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