Molecule

ID:33726

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-9-13(10(2)17-14-9)8-16-12-5-3-4-11(6-12)7-15/h3-7H,8H2,1-2H3
InChIKey
SMHSPYJAXOUORW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)OCc1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)COc1cc(C=O)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9479918
LogD (pH = 7.4)
1.9480264
Log P
1.9480269
Molar Refractivity
64.901
Polarizability
23.853003
Polar Surface Area
52.33
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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