Molecule

ID:35630

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)7-14-8-11(13(16)17)6-12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKey
NBQXYAJLUDQSNV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.2198424
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.039311964
LogD (pH = 7.4)
-1.7592448
Log P
1.2606132
Molar Refractivity
62.8943
Polarizability
24.14859
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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