Molecule
ID:85164
General Information
Molecular Formula
C₁₂H₁₅BrO₂
Molecular Mass
271.1503
Exact Mass
270.02554172
Charge
0
InChI
InChI=1S/C12H15BrO2/c1-11(14)7-3-2-4-6-5(3)9(11)12(15,8(4)7)10(6)13/h3-10,14-15H,2H2,1H3/t3?,4?,5?,6?,7?,8?,9?,10?,11-,12?/m1/s1
InChIKey
QPWVLPJYSXVTHC-FZQFVNPLSA-N
Canonic Smiles
BrC1C2C3C4C1(O)C1C2C(C3)C4[C@@]1(C)O
Isomeric Smiles
OC12C3[C@@](C4C1C1CC4C3C1C2Br)(O)C
Calculated Properties
JChem
Acid pKa
13.368425
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.17216122
LogD (pH = 7.4)
0.17216076
Log P
0.17216124
Molar Refractivity
57.962
Polarizability
23.243809
Polar Surface Area
40.46
Rotatable Bonds
0
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
No Data Available
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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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