Molecule

ID:50780

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₄
Molecular Mass
286.07882
Exact Mass
284.96366974
Charge
0
InChI
InChI=1S/C10H8BrNO4/c1-15-10(14)6-2-5(11)3-7-9(6)16-4-8(13)12-7/h2-3H,4H2,1H3,(H,12,13)
InChIKey
FJLFERASKAOESO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc2c1OCC(=O)N2
Isomeric Smiles
c1(c2c(NC(=O)CO2)cc(c1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.351512
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.526843
LogD (pH = 7.4)
1.5267974
Log P
1.5268435
Molar Refractivity
60.4732
Polarizability
22.652065
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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