Molecule

ID:2490

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKey
QEJHPAGTOOIBFT-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1Cl)CC(=O)O
Isomeric Smiles
Clc1cc(ccc1OCCC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.691543
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1297212
LogD (pH = 7.4)
-0.37216285
Log P
2.936698
Molar Refractivity
57.9062
Polarizability
22.6481
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-3.0
Solubility (Water)
2.27e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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