Molecule

ID:27521

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrNO₃
Molecular Mass
308.1274
Exact Mass
306.98440519
Charge
0
InChI
InChI=1S/C13H10BrNO3/c1-8(16)9-2-4-10(5-3-9)15-13(17)11-6-7-12(14)18-11/h2-7H,1H3,(H,15,17)
InChIKey
SUAJRSJQVUOCRV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(o1)Br)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2ccc(C(=O)C)cc2)oc(cc1)Br
Calculated Properties
JChem
Acid pKa
9.783421
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1521115
LogD (pH = 7.4)
2.15043
Log P
2.152133
Molar Refractivity
71.79
Polarizability
26.503218
Polar Surface Area
59.31
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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