Molecule

ID:50695

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO₃
Molecular Mass
310.14328
Exact Mass
309.00005525
Charge
0
InChI
InChI=1S/C13H12BrNO3/c14-12-10(7-16)15-6-11(13(12)17)18-8-9-4-2-1-3-5-9/h1-6,16H,7-8H2,(H,15,17)
InChIKey
PVZXXDSYWBIVEG-UHFFFAOYSA-N
Canonic Smiles
OCc1[nH]cc(c(=O)c1Br)OCc1ccccc1
Isomeric Smiles
c1(c(=O)c(c[nH]c1CO)OCc1ccccc1)Br
Calculated Properties
JChem
Acid pKa
6.888012
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8283114
LogD (pH = 7.4)
1.2790034
Log P
1.8448842
Molar Refractivity
73.9197
Polarizability
27.296448
Polar Surface Area
58.56
Rotatable Bonds
4
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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