Molecule

ID:4839

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂O₄S
Molecular Mass
324.73956
Exact Mass
323.99715546
Charge
0
InChI
InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
InChIKey
FXFPQPNUMWQRAO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(C)c(o2)S(=O)(=O)c1ccc(=O)[nH]n1
Isomeric Smiles
c1c(S(=O)(=O)c2oc3ccc(Cl)cc3c2C)n[nH]c(=O)c1
Calculated Properties
JChem
Acid pKa
8.501601
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2295408
LogD (pH = 7.4)
2.200748
Log P
2.229924
Molar Refractivity
76.6648
Polarizability
30.90416
Polar Surface Area
88.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-3.8
Solubility (Water)
5.16e-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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