Molecule

ID:67182

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BrNO₂
Molecular Mass
298.17564
Exact Mass
297.03644076
Charge
0
InChI
InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
InChIKey
UOCVSZYBRMGQOL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
Isomeric Smiles
N1(CCc2cc(ccc12)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.556914
LogD (pH = 7.4)
3.556914
Log P
3.556914
Molar Refractivity
70.3985
Polarizability
27.170109
Polar Surface Area
29.54
Rotatable Bonds
2
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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