Molecule

ID:4375

General Information
Structure
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Molecular Formula
C₁₃H₈Cl₂O₄S
Molecular Mass
331.17122
Exact Mass
329.9520351
Charge
0
InChI
InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKey
AGHANLSBXUWXTB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1
Isomeric Smiles
Clc1c(ccc(OCC(=O)O)c1Cl)C(=O)c1sccc1
Calculated Properties
JChem
Acid pKa
3.2171626
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.612726
LogD (pH = 7.4)
0.4315071
Log P
3.8738816
Molar Refractivity
75.6808
Polarizability
29.518778
Polar Surface Area
63.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.09
LOG S
-5.12
Solubility (Water)
2.54e-03 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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