Molecule

ID:32276

General Information
Structure
Molecular Formula
C₁₃H₁₆BrNO₃
Molecular Mass
314.17504
Exact Mass
313.03135538
Charge
0
InChI
InChI=1S/C13H16BrNO3/c14-8-13(16)15-10-3-5-11(6-4-10)18-9-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H,15,16)
InChIKey
LIDLXLBFDHWMNR-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)OCC1CCCO1
Isomeric Smiles
C(=O)(Nc1ccc(OCC2OCCC2)cc1)CBr
Calculated Properties
JChem
Acid pKa
14.173361
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.194713
LogD (pH = 7.4)
2.1947129
Log P
2.194713
Molar Refractivity
73.3756
Polarizability
27.828047
Polar Surface Area
47.56
Rotatable Bonds
5
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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