Molecule

ID:21755

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(14)9-11(12)13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKey
QHRNNKWZVDZLRA-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1ccc(cc1C(=O)O)Br
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)Br)OCCCCCC
Calculated Properties
JChem
Acid pKa
3.5635066
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5244026
LogD (pH = 7.4)
1.0995173
Log P
4.4549465
Molar Refractivity
70.4758
Polarizability
27.202911
Polar Surface Area
46.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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