Molecule

ID:66313

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂
Molecular Mass
251.27992
Exact Mass
251.09462866
Charge
0
InChI
InChI=1S/C16H13NO2/c18-10-13-9-17-16-8-14(6-7-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2
InChIKey
UUKFCVCTRWNXBI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1ccc(c2)OCc1ccccc1
Isomeric Smiles
[nH]1cc(c2ccc(cc12)OCc1ccccc1)C=O
Calculated Properties
JChem
Acid pKa
13.447466
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.351312
LogD (pH = 7.4)
3.3513117
Log P
3.351312
Molar Refractivity
74.8043
Polarizability
29.581257
Polar Surface Area
42.09
Rotatable Bonds
4
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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