Molecule

ID:21746

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrO₃
Molecular Mass
301.17628
Exact Mass
300.0361064
Charge
0
InChI
InChI=1S/C13H17BrO3/c1-2-3-4-5-8-17-12-7-6-10(13(15)16)9-11(12)14/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKey
FUAWNQNJBPJZDK-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1ccc(cc1Br)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OCCCCCC)Br)O
Calculated Properties
JChem
Acid pKa
4.2291718
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1638296
LogD (pH = 7.4)
1.4415495
Log P
4.4549465
Molar Refractivity
70.4758
Polarizability
27.207594
Polar Surface Area
46.53
Rotatable Bonds
7
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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