Molecule
ID:92719
General Information
Molecular Formula
C₇H₁₁BrO₃
Molecular Mass
223.06444
Exact Mass
221.98915621
Charge
0
InChI
InChI=1S/C7H11BrO3/c8-5-3-1-2-4-6(9)7(10)11/h1-5H2,(H,10,11)
InChIKey
WTQLOILEMWBNTR-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCC(=O)C(=O)O
Isomeric Smiles
BrCCCCCC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7587838
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.47306645
LogD (pH = 7.4)
-1.2936202
Log P
2.2035244
Molar Refractivity
44.3828
Polarizability
17.19161
Polar Surface Area
54.37
Rotatable Bonds
6
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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