Molecule

ID:41512

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrNO₃
Molecular Mass
308.1274
Exact Mass
306.98440519
Charge
0
InChI
InChI=1S/C13H10BrNO3/c14-11-6-10(13(17)18)8-15(12(11)16)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)
InChIKey
QUWLOIDREFLJIY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(Cc2ccccc2)c(=O)c(c1)Br
Isomeric Smiles
n1(c(=O)c(cc(c1)C(=O)O)Br)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
2.8674295
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3561778
LogD (pH = 7.4)
-1.2628102
Log P
2.2255585
Molar Refractivity
71.1631
Polarizability
26.531715
Polar Surface Area
57.61
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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