Molecule

ID:51249

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₄
Molecular Mass
272.05224
Exact Mass
270.94801968
Charge
0
InChI
InChI=1S/C9H6BrNO4/c1-14-8(12)5-2-4(10)3-6-7(5)15-9(13)11-6/h2-3H,1H3,(H,11,13)
InChIKey
BEDHRJIQJQSKFR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc2c1oc(=O)[nH]2
Isomeric Smiles
c1(c2c([nH]c(=O)o2)cc(c1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.30018
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1037908
LogD (pH = 7.4)
2.0986974
Log P
2.1038563
Molar Refractivity
55.9123
Polarizability
20.85429
Polar Surface Area
64.63
Rotatable Bonds
2
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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