Molecule

ID:113745

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BrO
Molecular Mass
231.1295
Exact Mass
230.0306271
Charge
0
InChI
InChI=1S/C10H15BrO/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7H,3-6H2,1-2H3
InChIKey
NWKJJEBSNWZSOD-UHFFFAOYSA-N
Canonic Smiles
BrCC12CCC(C2(C)C)CC1=O
Isomeric Smiles
C12(C(C(CC1=O)CC2)(C)C)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8123016
LogD (pH = 7.4)
2.8123016
Log P
2.8123016
Molar Refractivity
52.3012
Polarizability
20.477789
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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