Molecule

ID:58415

General Information
Structure
MolImage
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)
InChIKey
DJUDQBVINJIMFO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3CC(C1)CC(C2)(C3)Br
Isomeric Smiles
C1C2CC3(CC1(CC(C2)C3)Br)C(=O)O
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
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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