Molecule

ID:52809

General Information
Structure
Molecular Formula
C₁₀H₆BrNO₃
Molecular Mass
268.06354
Exact Mass
266.95310506
Charge
0
InChI
InChI=1S/C10H6BrNO3/c11-6-1-2-8-5(3-6)4-7(10(14)15)9(13)12-8/h1-4H,(H,12,13)(H,14,15)
InChIKey
KCKXWRUKYZZMQP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(c(n2)O)C(=O)O
Isomeric Smiles
n1c(c(cc2cc(ccc12)Br)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.4804735
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4874715
LogD (pH = 7.4)
0.116933554
Log P
3.4981282
Molar Refractivity
57.1527
Polarizability
22.727606
Polar Surface Area
70.42
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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