Molecule

ID:37237

General Information
Structure
Molecular Formula
C₁₅H₁₃ClO₄
Molecular Mass
292.71432
Exact Mass
292.05023658
Charge
0
InChI
InChI=1S/C15H13ClO4/c1-19-14-8-10(15(17)18)6-7-13(14)20-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,18)
InChIKey
OYGJEFJTAUFTJM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCc1ccccc1Cl)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCc1ccccc1Cl)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1327415
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.26147
LogD (pH = 7.4)
0.56593156
Log P
3.6440039
Molar Refractivity
75.658
Polarizability
29.182796
Polar Surface Area
55.76
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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