Molecule

ID:41618

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClN₂O₂S₂
Molecular Mass
272.7312
Exact Mass
271.94809709
Charge
0
InChI
InChI=1S/C9H5ClN2O2S2/c10-5-1-3-6(4-2-5)15-9-7(8(13)14)11-12-16-9/h1-4H,(H,13,14)
InChIKey
NDYKFFAREALEPX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Sc1snnc1C(=O)O
Isomeric Smiles
c1(c(nns1)C(=O)O)Sc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
2.9369144
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0441194
LogD (pH = 7.4)
0.08254552
Log P
3.5642068
Molar Refractivity
63.889
Polarizability
24.287008
Polar Surface Area
63.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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