Molecule

ID:19348

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c1-7-5-8(12)6-9(13)11(7)4-2-3-10(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)
InChIKey
WGBSTJVDAMNUSH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1c(C)cc(cc1=O)O
Isomeric Smiles
c1(=O)n(c(cc(c1)O)C)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3485007
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.132125
LogD (pH = 7.4)
-2.8873231
Log P
0.04725436
Molar Refractivity
56.1924
Polarizability
20.362818
Polar Surface Area
77.84
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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