Molecule

ID:17102

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-3-16-9-4-5-10-8(6-9)7-11(12(14)15)13(10)2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey
NKKFVMSSWWSCJN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)cc(n2C)C(=O)O
Isomeric Smiles
c12c(n(c(c1)C(=O)O)C)ccc(c2)OCC
Calculated Properties
JChem
Acid pKa
3.389454
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.025250774
LogD (pH = 7.4)
-1.3331527
Log P
2.0724046
Molar Refractivity
60.3867
Polarizability
23.980484
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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