Molecule
ID:121799
General Information
Molecular Formula
C₁₁H₁₅BrO₂
Molecular Mass
259.1396
Exact Mass
258.02554172
Charge
0
InChI
InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)/t7-,8?,10?,11?/m1/s1
InChIKey
DJUDQBVINJIMFO-WHERFPGRSA-N
Canonic Smiles
OC(=O)C12CC3C[C@H](C1)CC(C2)(C3)Br
Isomeric Smiles
C12(C(=O)O)CC3(C[C@@H](C2)CC(C1)C3)Br
Calculated Properties
JChem
Acid pKa
3.7211752
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.82630765
LogD (pH = 7.4)
-0.6921618
Log P
2.6046562
Molar Refractivity
56.1049
Polarizability
22.130413
Polar Surface Area
37.3
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
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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