Molecule

ID:85841

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrO₃
Molecular Mass
301.17628
Exact Mass
300.0361064
Charge
0
InChI
InChI=1S/C13H17BrO3/c1-10(15)12-6-5-11(9-13(12)16)17-8-4-2-3-7-14/h5-6,9,16H,2-4,7-8H2,1H3
InChIKey
KKQNXTQWKYLGCC-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCOc1ccc(c(c1)O)C(=O)C
Isomeric Smiles
O=C(c1ccc(cc1O)OCCCCCBr)C
Calculated Properties
JChem
Acid pKa
10.049346
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5915208
LogD (pH = 7.4)
3.5905678
Log P
3.591533
Molar Refractivity
71.3427
Polarizability
27.271036
Polar Surface Area
46.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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