Molecule

ID:13044

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNO₃
Molecular Mass
268.06354
Exact Mass
266.95310506
Charge
0
InChI
InChI=1S/C10H6BrNO3/c11-5-1-2-8-6(3-5)7(10(14)15)4-9(13)12-8/h1-4H,(H,12,13)(H,14,15)
InChIKey
MSHIVFYFWJGDMA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)O)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)O)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.532939
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8881257
LogD (pH = 7.4)
-0.51721835
Log P
2.8481283
Molar Refractivity
57.1527
Polarizability
22.72896
Polar Surface Area
70.42
Rotatable Bonds
1
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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