Molecule

ID:25709

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c1-3-10(11(13)14)15-8-4-5-9(12)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,13,14)
InChIKey
NMMDCNBSSRFWTE-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1ccc(c(c1)C)Cl
Isomeric Smiles
C(=O)(C(Oc1cc(c(cc1)Cl)C)CC)O
Calculated Properties
JChem
Acid pKa
3.5908303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5981084
LogD (pH = 7.4)
0.15609315
Log P
3.5023105
Molar Refractivity
57.4697
Polarizability
22.55157
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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