Molecule

ID:25685

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c1-3-9(11(13)14)15-10-6-7(2)4-5-8(10)12/h4-6,9H,3H2,1-2H3,(H,13,14)
InChIKey
IBEUMMWJCKGJFT-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1cc(C)ccc1Cl
Isomeric Smiles
c1(OC(C(=O)O)CC)c(ccc(c1)C)Cl
Calculated Properties
JChem
Acid pKa
3.5848308
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5923227
LogD (pH = 7.4)
0.15403752
Log P
3.5023105
Molar Refractivity
57.4697
Polarizability
22.574465
Polar Surface Area
46.53
Rotatable Bonds
4
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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