Molecule

ID:66716

General Information
Structure
Molecular Formula
C₁₃H₁₆BrNO₂
Molecular Mass
298.17564
Exact Mass
297.03644076
Charge
0
InChI
InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)
InChIKey
URHLNHVYMNBPEO-UHFFFAOYSA-N
Canonic Smiles
BrCCCCOc1ccc2c(c1)NC(=O)CC2
Isomeric Smiles
N1C(=O)CCc2ccc(cc12)OCCCCBr
Calculated Properties
JChem
Acid pKa
13.512109
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7862551
LogD (pH = 7.4)
2.786255
Log P
2.7862551
Molar Refractivity
72.4859
Polarizability
27.065004
Polar Surface Area
38.33
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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