Molecule

ID:78738

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClNO₅
Molecular Mass
337.75494
Exact Mass
337.0717003
Charge
0
InChI
InChI=1S/C16H16ClNO5/c1-3-22-16(21)14(12-8-13(19)23-15(12)20)9(2)18-11-6-4-10(17)5-7-11/h4-7,12,18H,3,8H2,1-2H3
InChIKey
SYASXUXWOKXKDP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C(/Nc1ccc(cc1)Cl)\C)/C1CC(=O)OC1=O
Isomeric Smiles
O1C(=O)C(/C(=C(\Nc2ccc(cc2)Cl)/C)/C(=O)OCC)CC1=O
Calculated Properties
JChem
Acid pKa
14.469867
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1106186
LogD (pH = 7.4)
2.1106186
Log P
2.1106186
Molar Refractivity
85.6602
Polarizability
32.473354
Polar Surface Area
81.7
Rotatable Bonds
6
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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