Molecule

ID:117607

General Information
Structure
MolImage
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)5-8(12)11-7(9)3/h5H,4H2,1-3H3,(H,11,12)
InChIKey
XIRRHMRGKFDBIA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)cc(=O)[nH]c1C
Isomeric Smiles
c1(c([nH]c(=O)cc1C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.178164
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6333843
LogD (pH = 7.4)
0.633321
Log P
0.6333851
Molar Refractivity
53.6633
Polarizability
19.937763
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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