Molecule

ID:57934

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₄
Molecular Mass
243.6437
Exact Mass
243.02983549
Charge
0
InChI
InChI=1S/C10H10ClNO4/c1-5(13)12-8-4-9(16-2)6(10(14)15)3-7(8)11/h3-4H,1-2H3,(H,12,13)(H,14,15)
InChIKey
GOXCIWMHHSVOKW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NC(=O)C)c(cc1C(=O)O)Cl
Isomeric Smiles
c1(c(cc(NC(=O)C)c(c1)Cl)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6381872
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5435934
LogD (pH = 7.4)
-2.0144184
Log P
1.3149126
Molar Refractivity
59.4452
Polarizability
22.08428
Polar Surface Area
75.63
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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