Molecule

ID:58303

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-3-9(4-2)12(15)14-11-7-5-6-10(8-11)13(16)17/h5-9H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
UROVTCQGMDLCEE-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cccc(c1)C(=O)O)CC
Isomeric Smiles
C(=O)(Nc1cc(C(=O)O)ccc1)C(CC)CC
Calculated Properties
JChem
Acid pKa
3.9195998
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4143893
LogD (pH = 7.4)
-0.20215651
Log P
3.0011985
Molar Refractivity
66.5806
Polarizability
24.906591
Polar Surface Area
66.4
Rotatable Bonds
5
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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