Molecule

ID:17834

General Information
Structure
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c1-6-4-9(5-7(2)10(6)12)15-8(3)11(13)14/h4-5,8H,1-3H3,(H,13,14)
InChIKey
OGSDXLUKTYSYNE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc(C)c(c(c1)C)Cl)C
Isomeric Smiles
c1(c(cc(OC(C(=O)O)C)cc1C)C)Cl
Calculated Properties
JChem
Acid pKa
3.6378555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6343837
LogD (pH = 7.4)
0.16375789
Log P
3.4932096
Molar Refractivity
57.9869
Polarizability
22.47779
Polar Surface Area
46.53
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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