Molecule
ID:122568
General Information
Molecular Formula
C₁₄H₉ClN₂O₄S₂
Molecular Mass
368.81526
Exact Mass
367.96922646
Charge
0
InChI
InChI=1S/C14H9ClN2O4S2/c15-9-2-4-10(5-3-9)23(20,21)17-14-16-11-6-1-8(13(18)19)7-12(11)22-14/h1-7H,(H,16,17)(H,18,19)
InChIKey
VKANJHRRLLLPPY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cc(cc2)C(=O)O
Isomeric Smiles
S(=O)(=O)(Nc1nc2c(s1)cc(C(=O)O)cc2)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.862868
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8837847
LogD (pH = 7.4)
-0.25614822
Log P
3.5470147
Molar Refractivity
85.4952
Polarizability
34.79521
Polar Surface Area
96.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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