Molecule
ID:119877
General Information
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-3-14-8(2)6-12(15)10-7-9(13(16)17)4-5-11(10)14/h4-7H,3H2,1-2H3,(H,16,17)
InChIKey
CWKGVZVNNYIWRQ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(C)cc(=O)c2c1ccc(c2)C(=O)O
Isomeric Smiles
n1(c2c(c(=O)cc1C)cc(C(=O)O)cc2)CC
Calculated Properties
JChem
Acid pKa
4.1237597
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6105102
LogD (pH = 7.4)
-1.0819974
Log P
2.002326
Molar Refractivity
67.0774
Polarizability
23.930805
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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