Molecule

ID:56199

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClNO₄
Molecular Mass
319.73966
Exact Mass
319.06113561
Charge
0
InChI
InChI=1S/C16H14ClNO4/c17-10-4-3-9(16(21)22)6-11(10)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)
InChIKey
ODNSOLBMBSRWPW-UHFFFAOYSA-N
Canonic Smiles
O=C1C2C3CCC(C2C(=O)N1c1cc(ccc1Cl)C(=O)O)C3
Isomeric Smiles
N1(C(=O)C2C3CCC(C2C1=O)C3)c1cc(ccc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9214256
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7418644
LogD (pH = 7.4)
-0.87547374
Log P
2.3269181
Molar Refractivity
78.2595
Polarizability
30.309362
Polar Surface Area
74.68
Rotatable Bonds
2
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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