Molecule

ID:40910

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrO₃
Molecular Mass
241.0382
Exact Mass
239.94220602
Charge
0
InChI
InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
QKUWZCOVKRUXKX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(o2)C(=O)O
Isomeric Smiles
c1(oc2c(c1)cc(cc2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1001601
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.108222716
LogD (pH = 7.4)
-0.98271686
Log P
2.478706
Molar Refractivity
49.6556
Polarizability
19.910742
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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