Molecule

ID:51141

General Information
Structure
Molecular Formula
C₁₃H₁₂BrNO₂
Molecular Mass
294.14388
Exact Mass
293.00514063
Charge
0
InChI
InChI=1S/C13H12BrNO2/c1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKey
RTPDVDCGESIMNA-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(c1OCc1ccccc1)O)Br
Isomeric Smiles
c1(c(c(cnc1C)Br)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.423863
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9185848
LogD (pH = 7.4)
2.9149215
Log P
2.9189327
Molar Refractivity
69.1721
Polarizability
26.696623
Polar Surface Area
42.35
Rotatable Bonds
3
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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