Molecule

ID:110271

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅BrO₂
Molecular Mass
223.1075
Exact Mass
222.02554172
Charge
0
InChI
InChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKey
GTGTXZRPJHDASG-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(C(=O)O)Br
Isomeric Smiles
CCCCCCC(Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6726632
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5438408
LogD (pH = 7.4)
0.052773878
Log P
3.3690546
Molar Refractivity
47.8023
Polarizability
18.794867
Polar Surface Area
37.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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