Molecule

ID:90107

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₃
Molecular Mass
265.69228
Exact Mass
265.05057093
Charge
0
InChI
InChI=1S/C13H12ClNO3/c1-3-18-13(17)8-6-15-11-7(2)4-5-9(14)10(11)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKey
WTKGYGUNJMKMLV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c(c1=O)c(Cl)ccc2C
Isomeric Smiles
[nH]1cc(c(=O)c2c(ccc(c12)C)Cl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.8426375
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2377355
LogD (pH = 7.4)
2.2683008
Log P
3.3906744
Molar Refractivity
70.4567
Polarizability
26.053295
Polar Surface Area
55.4
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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