Molecule

ID:71038

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrN₂O
Molecular Mass
291.14324
Exact Mass
290.00547498
Charge
0
InChI
InChI=1S/C13H11BrN2O/c14-9-3-1-4-10(7-9)16-12-5-2-6-13(17)11(12)8-15-16/h1,3-4,7-8H,2,5-6H2
InChIKey
MTYIQOHIHLQCHE-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)n1ncc2c1CCCC2=O
Isomeric Smiles
n1(c2c(cn1)C(=O)CCC2)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
15.586429
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.899783
LogD (pH = 7.4)
2.8997893
Log P
2.8997896
Molar Refractivity
70.3427
Polarizability
26.839598
Polar Surface Area
34.89
Rotatable Bonds
1
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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