Molecule

ID:129908

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁ClN₂O₂S
Molecular Mass
342.79944
Exact Mass
342.02297628
Charge
0
InChI
InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)
InChIKey
PUYFLGQZLHVTHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc2n(c1c1ccc(cc1)Cl)c1c(n2)cccc1
Isomeric Smiles
Clc1ccc(c2c(sc3nc4ccccc4n23)CC(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.810212
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1865716
LogD (pH = 7.4)
1.4120617
Log P
3.6944914
Molar Refractivity
100.3783
Polarizability
36.47268
Polar Surface Area
54.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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