Molecule

ID:42842

General Information
Structure
Molecular Formula
C₁₁H₇BrO₄
Molecular Mass
283.07488
Exact Mass
281.9527707
Charge
0
InChI
InChI=1S/C11H7BrO4/c12-7-1-3-8(4-2-7)15-10-6-5-9(16-10)11(13)14/h1-6H,(H,13,14)
InChIKey
FQCNVCYLNHHFEJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Oc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)Oc1ccc(Br)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1358259
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.71206987
LogD (pH = 7.4)
-0.40665942
Log P
3.0494063
Molar Refractivity
58.822
Polarizability
22.855574
Polar Surface Area
59.67
Rotatable Bonds
3
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
Molecule Details
References
Bioactivity
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