Molecule

ID:14567

General Information
Structure
Molecular Formula
C₁₅H₁₃NO₂
Molecular Mass
239.26922
Exact Mass
239.09462866
Charge
0
InChI
InChI=1S/C15H13NO2/c1-16-13-5-3-2-4-11(13)12-7-6-10(8-14(12)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKey
HWMOWQJUBCIBME-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc2c(c1)n(C)c1c2cccc1
Isomeric Smiles
c12c3c(n(c1cc(cc2)CC(=O)O)C)cccc3
Calculated Properties
JChem
Acid pKa
4.7900505
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1656477
LogD (pH = 7.4)
0.39065337
Log P
2.95231
Molar Refractivity
69.6765
Polarizability
29.05471
Polar Surface Area
42.23
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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