Molecule

ID:40891

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClNO₄
Molecular Mass
319.73966
Exact Mass
319.06113561
Charge
0
InChI
InChI=1S/C16H14ClNO4/c17-13-8-6-12(7-9-13)14(15(19)20)18-16(21)22-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,21)(H,19,20)
InChIKey
PLEBVGZLNNCTET-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1ccc(cc1)Cl)C(=O)O)OCc1ccccc1
Isomeric Smiles
C(=O)(NC(C(=O)O)c1ccc(cc1)Cl)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.5589619
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6206864
LogD (pH = 7.4)
0.19868374
Log P
3.5556095
Molar Refractivity
80.8461
Polarizability
31.604847
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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