Molecule

ID:35795

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-6-5-9(12)11-7(2)8(6)3-4-10(13)14/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
JHGOPSXHKVHFGM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)cc(=O)[nH]c1C
Isomeric Smiles
c1(c([nH]c(=O)cc1C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.5194187
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7479976
LogD (pH = 7.4)
-2.5186677
Log P
0.27455273
Molar Refractivity
53.2958
Polarizability
19.693323
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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