Molecule

ID:87583

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO₃
Molecular Mass
243.05408
Exact Mass
241.95785608
Charge
0
InChI
InChI=1S/C9H7BrO3/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
QKEFOVJZNPELQH-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cccc(c1)C(=O)O
Isomeric Smiles
OC(=O)c1cc(ccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
3.9093819
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3146616
LogD (pH = 7.4)
-1.2974037
Log P
1.9113153
Molar Refractivity
51.4537
Polarizability
19.278723
Polar Surface Area
54.37
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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