Molecule

ID:125339

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKey
NIYQOTCYXGXMPI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1
Isomeric Smiles
c1c2OCOc2ccc1C(=O)C(C)N1CCCC1
Calculated Properties
JChem
Acid pKa
17.42638
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.68981093
LogD (pH = 7.4)
1.920355
Log P
2.020187
Molar Refractivity
67.6916
Polarizability
26.533602
Polar Surface Area
38.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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