Molecule

ID:111745

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₃
Molecular Mass
281.3059
Exact Mass
281.10519335
Charge
0
InChI
InChI=1S/C17H15NO3/c1-21-16-9-4-14(5-10-16)12-18-15-7-2-13(3-8-15)6-11-17(19)20/h2-12H,1H3,(H,19,20)
InChIKey
UIELBEHBZKVMEI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=N/c1ccc(cc1)/C=C/C(=O)O
Isomeric Smiles
COc1ccc(cc1)/C=N/c1ccc(/C=C/C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.1419
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4614437
LogD (pH = 7.4)
0.76921254
Log P
3.668421
Molar Refractivity
84.8527
Polarizability
30.83952
Polar Surface Area
58.89
Rotatable Bonds
5
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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