Molecule

ID:32370

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-14-9-4-2-8(3-5-9)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
GHUHVSDGEXCCKY-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)NCc1ccc(cc1)OC
Isomeric Smiles
C(=O)(NCc1ccc(cc1)OC)CBr
Calculated Properties
JChem
Acid pKa
12.84551
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4830287
LogD (pH = 7.4)
1.4830273
Log P
1.4830287
Molar Refractivity
58.1751
Polarizability
22.332363
Polar Surface Area
38.33
Rotatable Bonds
4
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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