Molecule

ID:101742

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₂S
Molecular Mass
239.67814
Exact Mass
238.98077712
Charge
0
InChI
InChI=1S/C10H6ClNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
InChIKey
DNSCDQVZFMLMAD-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)c1cc(Cl)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1768274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.002786
LogD (pH = 7.4)
-0.14558445
Log P
3.3042867
Molar Refractivity
68.057
Polarizability
22.654133
Polar Surface Area
50.19
Rotatable Bonds
2
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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