Molecule

ID:56994

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-3-17-13(16)10-8-14(2)11-7-5-4-6-9(11)12(10)15/h4-8H,3H2,1-2H3
InChIKey
YWXSZQRCUSJNGK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn(C)c2c(c1=O)cccc2
Isomeric Smiles
c1ccc2c(c1)c(=O)c(cn2C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1091397
LogD (pH = 7.4)
2.1091409
Log P
2.1091409
Molar Refractivity
64.8455
Polarizability
24.207136
Polar Surface Area
46.61
Rotatable Bonds
3
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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