Molecule

ID:57781

General Information
Structure
Molecular Formula
C₁₁H₉ClN₂O₃
Molecular Mass
252.65376
Exact Mass
252.03016984
Charge
0
InChI
InChI=1S/C11H9ClN2O3/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)
InChIKey
PZAHEYNFUFWABS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(noc1CCC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
4.209762
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4091413
LogD (pH = 7.4)
-0.32626137
Log P
2.718921
Molar Refractivity
72.224
Polarizability
23.711233
Polar Surface Area
76.22
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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