Molecule

ID:8764

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO₂
Molecular Mass
227.05468
Exact Mass
225.96294146
Charge
0
InChI
InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKey
OMHDOOAFLCMRFX-AATRIKPKSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccc1Br
Isomeric Smiles
c1ccc(c(c1)/C=C/C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.2296708
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6554639
LogD (pH = 7.4)
-0.535236
Log P
2.9048388
Molar Refractivity
50.6827
Polarizability
19.038595
Polar Surface Area
37.3
Rotatable Bonds
2
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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