Molecule

ID:89407

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO
Molecular Mass
227.09774
Exact Mass
225.99932697
Charge
0
InChI
InChI=1S/C10H11BrO/c1-2-8-4-3-5-9(6-8)10(12)7-11/h3-6H,2,7H2,1H3
InChIKey
VMTKCUQKZDFJOO-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cccc(c1)CC
Isomeric Smiles
O=C(c1cc(ccc1)CC)CBr
Calculated Properties
JChem
Acid pKa
15.521792
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2117224
LogD (pH = 7.4)
3.2117224
Log P
3.2117224
Molar Refractivity
53.8397
Polarizability
20.33307
Polar Surface Area
17.07
Rotatable Bonds
3
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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