Molecule

ID:31713

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₃
Molecular Mass
249.30556
Exact Mass
249.13649347
Charge
0
InChI
InChI=1S/C14H19NO3/c1-2-9-18-13-6-5-11(14(16)17)10-12(13)15-7-3-4-8-15/h5-6,10H,2-4,7-9H2,1H3,(H,16,17)
InChIKey
PXSDAEOYGNUDFP-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1N1CCCC1)C(=O)O
Isomeric Smiles
c1(N2CCCC2)cc(C(=O)O)ccc1OCCC
Calculated Properties
JChem
Acid pKa
5.0488815
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.275569
LogD (pH = 7.4)
0.533526
Log P
2.8663292
Molar Refractivity
71.0196
Polarizability
26.637133
Polar Surface Area
49.77
Rotatable Bonds
5
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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