Molecule

ID:779

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂Cl₂O₄
Molecular Mass
303.13798
Exact Mass
302.01126422
Charge
0
InChI
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKey
AVOLMBLBETYQHX-UHFFFAOYSA-N
Canonic Smiles
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
Isomeric Smiles
Clc1c(C(=O)C(=C)CC)ccc(OCC(=O)O)c1Cl
Calculated Properties
JChem
Acid pKa
2.796934
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0121546
LogD (pH = 7.4)
0.16142255
Log P
3.655707
Molar Refractivity
72.224
Polarizability
28.149776
Polar Surface Area
63.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.42
LOG S
-4.19
Solubility (Water)
1.94e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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