Molecule

ID:87548

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrO₄
Molecular Mass
245.0269
Exact Mass
243.93712064
Charge
0
InChI
InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
MSQIEZXCNYUWHN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)C(=O)O)Br
Isomeric Smiles
Brc1c(cc(cc1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9590397
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8493614
LogD (pH = 7.4)
-4.5330276
Log P
2.0571642
Molar Refractivity
48.1932
Polarizability
18.138987
Polar Surface Area
74.6
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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