Molecule
ID:26015
General Information
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7-8H,2-3,6H2,1H3
InChIKey
DRYBGKILXZPPQT-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1C=O)Br
Isomeric Smiles
c1(c(ccc(c1)Br)OCCCC)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6207285
LogD (pH = 7.4)
3.6207285
Log P
3.6207285
Molar Refractivity
60.6016
Polarizability
23.05446
Polar Surface Area
26.3
Rotatable Bonds
5
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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