Molecule

ID:80319

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BrO₂
Molecular Mass
261.15548
Exact Mass
260.04119178
Charge
0
InChI
InChI=1S/C11H17BrO2/c12-8-10-3-1-5-11(7-10,9(13)14)6-2-4-10/h1-8H2,(H,13,14)
InChIKey
NJMBPUJWFHQGRF-UHFFFAOYSA-N
Canonic Smiles
BrCC12CCCC(C2)(CCC1)C(=O)O
Isomeric Smiles
O=C(C12CC(CBr)(CCC1)CCC2)O
Calculated Properties
JChem
Acid pKa
3.9340909
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.700542
LogD (pH = 7.4)
0.07775057
Log P
3.2733958
Molar Refractivity
57.9786
Polarizability
22.8219
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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