Molecule

ID:43724

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₂S
Molecular Mass
213.64086
Exact Mass
212.96512705
Charge
0
InChI
InChI=1S/C8H4ClNO2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H,11,12)
InChIKey
QLAKWSXVXQRGDB-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2c(s1)cc(cc2)C(=O)O
Isomeric Smiles
n1c(sc2c1ccc(C(=O)O)c2)Cl
Calculated Properties
JChem
Acid pKa
3.862232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0429155
LogD (pH = 7.4)
-0.54764295
Log P
2.685069
Molar Refractivity
49.4108
Polarizability
20.001892
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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