Molecule

ID:75188

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrO₄
Molecular Mass
233.0162
Exact Mass
231.93712064
Charge
0
InChI
InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
InChIKey
NUTRHYYFCDEALP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)c(c(c1)O)Br
Isomeric Smiles
Oc1cc(cc(c1Br)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.580665
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.12303139
LogD (pH = 7.4)
-1.6661049
Log P
1.7924507
Molar Refractivity
44.8988
Polarizability
17.043863
Polar Surface Area
77.76
Rotatable Bonds
1
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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