Molecule

ID:2144

General Information
Structure
Molecular Formula
C₁₂H₂₃BrO₂
Molecular Mass
279.21382
Exact Mass
278.08814198
Charge
0
InChI
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
InChIKey
YYKBWYBUCFHYPR-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCCCCCCCC(=O)O
Isomeric Smiles
C(=O)(O)CCCCCCCCCCCBr
Calculated Properties
JChem
Acid pKa
4.9520197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9259112
LogD (pH = 7.4)
2.1667762
Log P
4.5817165
Molar Refractivity
66.6428
Polarizability
26.037472
Polar Surface Area
37.3
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.56
LOG S
-5.3
Solubility (Water)
1.38e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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