Molecule

ID:80737

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-4-14-10(13)9-6(2)8(5-12)7(3)11-9/h11-12H,4-5H2,1-3H3
InChIKey
JRGMZVGYKJMSHG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c(c(c1C)CO)C
Isomeric Smiles
[nH]1c(c(c(c1C)CO)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.479678
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2790489
LogD (pH = 7.4)
1.2790486
Log P
1.2790489
Molar Refractivity
54.475
Polarizability
20.31448
Polar Surface Area
62.32
Rotatable Bonds
4
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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