Molecule

ID:60261

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-6,9H,2,7H2,1H3,(H,13,14)
InChIKey
WSBUDAJUVYHBLM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CC(=O)Nc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(CC(=O)N2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.698376
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2420654
LogD (pH = 7.4)
1.2420652
Log P
1.2420654
Molar Refractivity
59.9435
Polarizability
22.623335
Polar Surface Area
55.4
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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