Molecule

ID:89433

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrO₃
Molecular Mass
255.06478
Exact Mass
253.95785608
Charge
0
InChI
InChI=1S/C10H7BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)
InChIKey
CJNVLFPUEBQQMZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Br)/C=C/C(=O)O
Isomeric Smiles
Brc1ccc(cc1)C(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
2.1034956
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6749842
LogD (pH = 7.4)
-1.0400294
Log P
2.4820774
Molar Refractivity
56.0469
Polarizability
20.93555
Polar Surface Area
54.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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