Molecule
ID:101777
General Information
Molecular Formula
C₉H₇BrO₃
Molecular Mass
243.05408
Exact Mass
241.95785608
Charge
0
InChI
InChI=1S/C9H7BrO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4H,1-2H2,(H,11,12)
InChIKey
LEBMKAXASFPSFA-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2CCOc2c(c1)C(=O)O
Isomeric Smiles
c1(c2c(cc(c1)Br)CCO2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.555302
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3433493
LogD (pH = 7.4)
-1.076322
Log P
2.2817986
Molar Refractivity
50.7098
Polarizability
19.204874
Polar Surface Area
46.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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