Molecule

ID:5831

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₂
Molecular Mass
239.26922
Exact Mass
239.09462866
Charge
0
InChI
InChI=1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3
InChIKey
NORYHCMDDBZXDX-UHFFFAOYSA-N
Canonic Smiles
Oc1c(C)cc(cc1C)c1nc2c(o1)cccc2
Isomeric Smiles
Cc1cc(cc(c1O)C)c1oc2ccccc2n1
Calculated Properties
JChem
Acid pKa
9.777703
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0678883
LogD (pH = 7.4)
4.0661077
Log P
4.067913
Molar Refractivity
79.888
Polarizability
28.276209
Polar Surface Area
46.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.07
LOG S
-3.49
Solubility (Water)
7.71e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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