Molecule

ID:41001

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrNO₄
Molecular Mass
324.1268
Exact Mass
322.97931981
Charge
0
InChI
InChI=1S/C13H10BrNO4/c1-2-18-13(17)11-10(7-19-15-11)12(16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
InChIKey
YQOIILPCBXYPIV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nocc1C(=O)c1ccc(cc1)Br
Isomeric Smiles
c1(c(noc1)C(=O)OCC)C(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
19.47592
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1120322
LogD (pH = 7.4)
3.1120322
Log P
3.1120322
Molar Refractivity
72.1002
Polarizability
27.20915
Polar Surface Area
69.4
Rotatable Bonds
5
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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