Molecule
ID:68431
General Information
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
InChIKey
GDISALBEIGGPER-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]c(c1C)C=O
Isomeric Smiles
[nH]1c(c(c(c1C=O)C)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
11.488849
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7589006
LogD (pH = 7.4)
1.75887
Log P
1.758901
Molar Refractivity
54.2431
Polarizability
19.764702
Polar Surface Area
59.16
Rotatable Bonds
4
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
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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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