Molecule

ID:15185

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-8-5-9-6-10(16-7-12(14)15)3-4-11(9)13(8)2/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
REAUDJIOJPUNBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)cc(n2C)C
Isomeric Smiles
c12c(n(c(c2)C)C)ccc(c1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
4.053613
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3574759
LogD (pH = 7.4)
-1.3119587
Log P
1.8155572
Molar Refractivity
59.7387
Polarizability
23.916687
Polar Surface Area
51.46
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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