Molecule

ID:72078

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₄
Molecular Mass
243.6437
Exact Mass
243.02983549
Charge
0
InChI
InChI=1S/C10H10ClNO4/c1-5(11)9(14)12-6-2-3-8(13)7(4-6)10(15)16/h2-5,13H,1H3,(H,12,14)(H,15,16)
InChIKey
YFWZPOOZQRQDGJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccc(c(c1)C(=O)O)O
Isomeric Smiles
c1(C(=O)O)c(ccc(NC(=O)C(Cl)C)c1)O
Calculated Properties
JChem
Acid pKa
2.6148884
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.4758211
LogD (pH = 7.4)
-1.1849313
Log P
2.3210819
Molar Refractivity
59.4052
Polarizability
21.966694
Polar Surface Area
86.63
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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