Molecule

ID:31691

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
InChIKey
UKAGVVHRYCYKJP-YPMHNXCESA-N
Canonic Smiles
CCN1C(=O)C[C@H]([C@@H]1c1ccccc1C)C(=O)O
Isomeric Smiles
[C@@H]1([C@@H](N(C(=O)C1)CC)c1c(C)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4778776
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6169864
LogD (pH = 7.4)
-1.1495955
Log P
1.6771883
Molar Refractivity
67.3131
Polarizability
25.983791
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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