Molecule

ID:14645

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H10ClNO3/c11-6-10(13)12-7-1-2-8-9(5-7)15-4-3-14-8/h1-2,5H,3-4,6H2,(H,12,13)
InChIKey
IRXZWUUWXXDGEN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc2c(c1)OCCO2
Isomeric Smiles
c12cc(NC(=O)CCl)ccc1OCCO2
Calculated Properties
JChem
Acid pKa
13.565068
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2614325
LogD (pH = 7.4)
1.2614323
Log P
1.2614325
Molar Refractivity
56.6316
Polarizability
21.425346
Polar Surface Area
47.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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