Molecule

ID:75449

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrNO₂
Molecular Mass
296.15976
Exact Mass
295.02079069
Charge
0
InChI
InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-7-9-5-4-6-10(14)11(9)15/h4-8H,1-3H3
InChIKey
QKTLZTNNVUGEOY-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1n(cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2c(cccc2Br)cc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8338203
LogD (pH = 7.4)
3.8338203
Log P
3.8338203
Molar Refractivity
69.4668
Polarizability
28.20188
Polar Surface Area
31.23
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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