Molecule

ID:42361

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₄
Molecular Mass
282.67974
Exact Mass
282.04073452
Charge
0
InChI
InChI=1S/C12H11ClN2O4/c13-9-4-2-1-3-8(9)11(16)14-6-7-5-10(12(17)18)15-19-7/h1-4,7H,5-6H2,(H,14,16)(H,17,18)
InChIKey
SOUMEGUWYCUZRB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=NOC(C1)CNC(=O)c1ccccc1Cl
Isomeric Smiles
C1(=NOC(C1)CNC(=O)c1c(Cl)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0825381
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.45535702
LogD (pH = 7.4)
-1.5324394
Log P
1.9315052
Molar Refractivity
66.9731
Polarizability
25.632174
Polar Surface Area
87.99
Rotatable Bonds
4
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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