Molecule

ID:80211

General Information
Structure
Molecular Formula
C₉H₅BrO₂
Molecular Mass
225.0388
Exact Mass
223.9472914
Charge
0
InChI
InChI=1S/C9H5BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
InChIKey
XVNBWGGBXOJIDR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(=O)cco2
Isomeric Smiles
o1ccc(=O)c2cc(ccc12)Br
Calculated Properties
JChem
Acid pKa
15.3687725
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4382331
LogD (pH = 7.4)
2.4382331
Log P
2.4382331
Molar Refractivity
48.9109
Polarizability
18.472248
Polar Surface Area
26.3
Rotatable Bonds
0
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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