Molecule

ID:17876

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-8(13)12-9-2-4-10(5-3-9)14-7-6-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
YDRBDDQOSNYXBE-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1ccc(cc1)NC(=O)C
Isomeric Smiles
c1(ccc(cc1)OCCBr)NC(=O)C
Calculated Properties
JChem
Acid pKa
14.975228
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.90327
LogD (pH = 7.4)
1.90327
Log P
1.90327
Molar Refractivity
59.711
Polarizability
22.320435
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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