Molecule

ID:130578

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₂
Molecular Mass
253.2958
Exact Mass
253.11027873
Charge
0
InChI
InChI=1S/C16H15NO2/c1-18-15-10-14-13(7-8-17-14)9-16(15)19-11-12-5-3-2-4-6-12/h2-10,17H,11H2,1H3
InChIKey
XDLZHWUPJHWVFK-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]ccc2cc1OCc1ccccc1
Isomeric Smiles
COc1cc2c(cc[nH]2)cc1OCc1ccccc1
Calculated Properties
JChem
Acid pKa
16.71476
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4811385
LogD (pH = 7.4)
3.4811385
Log P
3.4811385
Molar Refractivity
74.6835
Polarizability
30.205097
Polar Surface Area
34.25
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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