Molecule

ID:12772

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₄
Molecular Mass
281.69168
Exact Mass
281.04548555
Charge
0
InChI
InChI=1S/C13H12ClNO4/c14-10-3-1-8(2-4-10)5-9-6-11(16)15(13(9)19)7-12(17)18/h1-4,9H,5-7H2,(H,17,18)
InChIKey
FTZXNONUXWZFTE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)CC(C1=O)Cc1ccc(cc1)Cl
Isomeric Smiles
C1C(C(=O)N(C1=O)CC(=O)O)Cc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.5475497
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.51232535
LogD (pH = 7.4)
-1.9270409
Log P
1.4335914
Molar Refractivity
67.338
Polarizability
26.274359
Polar Surface Area
74.68
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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