Molecule

ID:124342

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c12-9-7-8(11(14)15)1-2-10(9)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
InChIKey
YXQFQHYAVDIHNM-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1N1CCOCC1)C(=O)O
Isomeric Smiles
c1(N2CCOCC2)c(cc(C(=O)O)cc1)N
Calculated Properties
JChem
Acid pKa
5.391716
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.327784
LogD (pH = 7.4)
-1.3127425
Log P
0.6914462
Molar Refractivity
61.5177
Polarizability
22.304441
Polar Surface Area
75.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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