Molecule

ID:40630

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c1-8(13)10-4-3-9(7-11(10)14)15-6-2-5-12/h3-4,7,14H,2,5-6H2,1H3
InChIKey
KPADWTIRNNDRIY-UHFFFAOYSA-N
Canonic Smiles
ClCCCOc1ccc(c(c1)O)C(=O)C
Isomeric Smiles
c1(c(cc(cc1)OCCCCl)O)C(=O)C
Calculated Properties
JChem
Acid pKa
10.049292
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4440942
LogD (pH = 7.4)
2.443141
Log P
2.4441063
Molar Refractivity
59.1136
Polarizability
22.726599
Polar Surface Area
46.53
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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