Molecule
ID:56196
General Information
Molecular Formula
C₁₅H₁₁BrO₃
Molecular Mass
319.15004
Exact Mass
317.98915621
Charge
0
InChI
InChI=1S/C15H11BrO3/c1-10(17)11-4-8-14(9-5-11)19-15(18)12-2-6-13(16)7-3-12/h2-9H,1H3
InChIKey
IITJYZLHFNVSEN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(c1ccc(cc1)Br)Oc1ccc(C(=O)C)cc1
Calculated Properties
JChem
Acid pKa
16.14302
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9610813
LogD (pH = 7.4)
3.9610813
Log P
3.9610813
Molar Refractivity
75.8865
Polarizability
28.988876
Polar Surface Area
43.37
Rotatable Bonds
4
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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