Molecule

ID:63499

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrO₂
Molecular Mass
251.07608
Exact Mass
249.96294146
Charge
0
InChI
InChI=1S/C11H7BrO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
InChIKey
NPMCAVBMOTZUPD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2)C(=O)O
Isomeric Smiles
O=C(c1ccc2c(ccc(c2)Br)c1)O
Calculated Properties
JChem
Acid pKa
3.9891708
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8691765
LogD (pH = 7.4)
0.22380963
Log P
3.389058
Molar Refractivity
57.3872
Polarizability
22.87565
Polar Surface Area
37.3
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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