Molecule

ID:37647

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-2-9-5-3-4-6-11(9)14-8-10(13(16)17)7-12(14)15/h3-6,10H,2,7-8H2,1H3,(H,16,17)
InChIKey
GFEHBRAXQVGPQH-UHFFFAOYSA-N
Canonic Smiles
CCc1ccccc1N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(CC)cccc1
Calculated Properties
JChem
Acid pKa
4.3168874
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4299133
LogD (pH = 7.4)
-1.3119669
Log P
1.6386672
Molar Refractivity
62.6603
Polarizability
24.139116
Polar Surface Area
57.61
Rotatable Bonds
3
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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