Molecule

ID:39362

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClNO₄
Molecular Mass
299.75002
Exact Mass
299.09243574
Charge
0
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
JBKHFGREKMCWAU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1Cl)NC(=O)OC(C)(C)C
Isomeric Smiles
c1cccc(c1Cl)C(CC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.257236
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7052454
LogD (pH = 7.4)
-0.023789307
Log P
2.9699194
Molar Refractivity
74.6634
Polarizability
29.416323
Polar Surface Area
75.63
Rotatable Bonds
6
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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