Molecule

ID:62452

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-7-4-5-9(14)8(6-7)13-10(15)11(2,3)12/h4-6,14H,1-3H3,(H,13,15)
InChIKey
QVSCLVICDTUSDY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)NC(=O)C(Br)(C)C)O
Isomeric Smiles
C(=O)(Nc1c(ccc(c1)C)O)C(Br)(C)C
Calculated Properties
JChem
Acid pKa
9.128524
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1450799
LogD (pH = 7.4)
3.1371922
Log P
3.1451814
Molar Refractivity
64.887
Polarizability
24.005661
Polar Surface Area
49.33
Rotatable Bonds
2
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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