Molecule

ID:15083

General Information
Structure
Molecular Formula
C₁₆H₁₃NO₂
Molecular Mass
251.27992
Exact Mass
251.09462866
Charge
0
InChI
InChI=1S/C16H13NO2/c18-10-13-9-17-16-7-6-14(8-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2
InChIKey
DJGNUBADRQIDNQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1cc(OCc1ccccc1)cc2
Isomeric Smiles
c1(OCc2ccccc2)cc2c(cc1)[nH]cc2C=O
Calculated Properties
JChem
Acid pKa
13.778289
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.351312
LogD (pH = 7.4)
3.351312
Log P
3.351312
Molar Refractivity
74.8043
Polarizability
29.581509
Polar Surface Area
42.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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