Molecule

ID:4700

General Information
Structure
Molecular Formula
C₁₃H₈Cl₂O₃
Molecular Mass
283.10682
Exact Mass
281.98504948
Charge
0
InChI
InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
InChIKey
SKAFZYDMDHPPJM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1ccc(c(c1)C(=O)O)O
Isomeric Smiles
O=C(O)c1c(O)ccc(c1)c1ccc(cc1Cl)Cl
Calculated Properties
JChem
Acid pKa
2.6964395
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.103142
LogD (pH = 7.4)
1.3312557
Log P
4.832578
Molar Refractivity
70.0409
Polarizability
27.961199
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.85
LOG S
-4.07
Solubility (Water)
2.42e-02 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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