Molecule

ID:85577

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₂
Molecular Mass
239.26922
Exact Mass
239.09462866
Charge
0
InChI
InChI=1S/C15H13NO2/c1-18-14-5-3-13(4-6-14)15(17)7-2-12-8-10-16-11-9-12/h2-11H,1H3
InChIKey
OHXOJKQHTRABPQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)/C=C/c1ccncc1
Isomeric Smiles
n1ccc(cc1)/C=C/C(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
16.795242
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.375354
LogD (pH = 7.4)
2.5128202
Log P
2.5149815
Molar Refractivity
71.1833
Polarizability
26.952978
Polar Surface Area
39.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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