Molecule

ID:12675

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-8-3-4-9(2)11(5-8)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKey
DCROVTQLKXLIHL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1N1CC(CC1=O)C(=O)O)C
Isomeric Smiles
C1C(CN(C1=O)c1c(ccc(c1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3529716
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.532385
LogD (pH = 7.4)
-1.2162826
Log P
1.70752
Molar Refractivity
63.1005
Polarizability
24.0646
Polar Surface Area
57.61
Rotatable Bonds
2
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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