Molecule

ID:56263

General Information
Structure
Molecular Formula
C₁₃H₁₀BrNO₃
Molecular Mass
308.1274
Exact Mass
306.98440519
Charge
0
InChI
InChI=1S/C13H10BrNO3/c1-8-6-10(3-4-11(8)14)18-12-5-2-9(7-15-12)13(16)17/h2-7H,1H3,(H,16,17)
InChIKey
KMGJXPXHWSHAGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)Oc1ccc(c(c1)C)Br
Isomeric Smiles
c1(C(=O)O)cnc(Oc2cc(c(cc2)Br)C)cc1
Calculated Properties
JChem
Acid pKa
3.7592626
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.048064
LogD (pH = 7.4)
0.5092522
Log P
3.790075
Molar Refractivity
70.3756
Polarizability
26.717882
Polar Surface Area
59.42
Rotatable Bonds
3
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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