Molecule

ID:122601

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NaO₃
Molecular Mass
268.28345
Exact Mass
268.10753869
Charge
0
InChI
InChI=1S/C15H18O3.Na/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);/q;+1/p-1/t10-,13+;/m1./s1
InChIKey
WORCCYVLMMTGFR-HTKOBJQYSA-M
Canonic Smiles
[O-]C(=O)[C@@H](c1ccc(cc1)C[C@@H]1CCCC1=O)C.[Na+]
Isomeric Smiles
C(=O)([C@@H](c1ccc(C[C@H]2C(=O)CCC2)cc1)C)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
4.191381
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0188732
LogD (pH = 7.4)
0.3064167
Log P
3.345719
Molar Refractivity
79.6361
Polarizability
26.64241
Polar Surface Area
57.2
Rotatable Bonds
4
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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