Molecule

ID:31692

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNO₃
Molecular Mass
281.73474
Exact Mass
281.08187106
Charge
0
InChI
InChI=1S/C14H16ClNO3/c1-2-16-12(17)8-7-10(14(18)19)13(16)9-5-3-4-6-11(9)15/h3-6,10,13H,2,7-8H2,1H3,(H,18,19)/t10-,13+/m1/s1
InChIKey
UTNODEZXXNTXPV-MFKMUULPSA-N
Canonic Smiles
CCN1C(=O)CC[C@H]([C@@H]1c1ccccc1Cl)C(=O)O
Isomeric Smiles
[C@H]1(N(C(=O)CC[C@H]1C(=O)O)CC)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
4.1792912
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.87407076
LogD (pH = 7.4)
-0.83506334
Log P
2.2123802
Molar Refractivity
71.6777
Polarizability
27.9693
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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