Molecule

ID:39844

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NO₃
Molecular Mass
265.26344
Exact Mass
265.07389322
Charge
0
InChI
InChI=1S/C16H11NO3/c17-11-13-6-2-4-8-15(13)20-14-7-3-1-5-12(14)9-10-16(18)19/h1-10H,(H,18,19)/b10-9+
InChIKey
XLZKQYPVLCUOAO-MDZDMXLPSA-N
Canonic Smiles
N#Cc1ccccc1Oc1ccccc1/C=C/C(=O)O
Isomeric Smiles
O(c1c(cccc1)C#N)c1c(/C=C/C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.2960012
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3058205
LogD (pH = 7.4)
0.065524995
Log P
3.4924695
Molar Refractivity
75.0223
Polarizability
28.351513
Polar Surface Area
70.32
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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