Molecule

ID:118099

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrO₃
Molecular Mass
255.06478
Exact Mass
253.95785608
Charge
0
InChI
InChI=1S/C10H7BrO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
XXPAQRBXERJCQH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(C)c(o2)C(=O)O
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9388595
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47416472
LogD (pH = 7.4)
-0.4892874
Log P
2.9921272
Molar Refractivity
54.6968
Polarizability
21.650606
Polar Surface Area
50.44
Rotatable Bonds
1
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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