Molecule

ID:41093

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO₄
Molecular Mass
256.68222
Exact Mass
256.05023658
Charge
0
InChI
InChI=1S/C12H13ClO4/c1-8-6-9(13)4-5-10(8)17-11(7-15-2)12(14)16-3/h4-7H,1-3H3/b11-7+
InChIKey
SLDNPRYJMYURNF-YRNVUSSQSA-N
Canonic Smiles
CO/C=C(\C(=O)OC)/Oc1ccc(cc1C)Cl
Isomeric Smiles
C(=C\OC)(/Oc1c(cc(cc1)Cl)C)\C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8372505
LogD (pH = 7.4)
2.8372505
Log P
2.8372505
Molar Refractivity
64.8627
Polarizability
25.107752
Polar Surface Area
44.76
Rotatable Bonds
5
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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