Molecule

ID:53106

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂
Molecular Mass
251.27992
Exact Mass
251.09462866
Charge
0
InChI
InChI=1S/C16H13NO2/c1-19-16(18)14-10-13(11-5-3-2-4-6-11)9-12-7-8-17-15(12)14/h2-10,17H,1H3
InChIKey
NJSFLYKFAHEEET-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc2c1[nH]cc2)c1ccccc1
Isomeric Smiles
c1(cc(c2c(c1)cc[nH]2)C(=O)OC)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.34182
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7227101
LogD (pH = 7.4)
3.7227101
Log P
3.7227101
Molar Refractivity
74.306
Polarizability
31.015852
Polar Surface Area
42.09
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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