Molecule

ID:43141

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₄
Molecular Mass
257.67028
Exact Mass
257.04548555
Charge
0
InChI
InChI=1S/C11H12ClNO4/c1-3-16-10(14)7-5-13-6-8(9(7)12)11(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKey
VWCVCLRAPMHDSQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cncc(c1Cl)C(=O)OCC
Isomeric Smiles
c1(c(c(C(=O)OCC)cnc1)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0801737
LogD (pH = 7.4)
2.0801878
Log P
2.0801878
Molar Refractivity
62.2537
Polarizability
23.99632
Polar Surface Area
65.49
Rotatable Bonds
6
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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