Molecule

ID:31493

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c12-9-4-6-10(7-5-9)15-8-2-1-3-11(13)14/h4-7H,1-3,8H2,(H,13,14)
InChIKey
DCZDRIPLJUPMKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCOc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(O)CCCCOc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
4.0996356
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4537545
LogD (pH = 7.4)
-0.23132296
Log P
2.867845
Molar Refractivity
57.466
Polarizability
22.62581
Polar Surface Area
46.53
Rotatable Bonds
6
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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