Molecule

ID:25770

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClO₂S
Molecular Mass
262.71148
Exact Mass
261.98552814
Charge
0
InChI
InChI=1S/C13H7ClO2S/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)17-12(11)13(15)16/h1-6H,(H,15,16)
InChIKey
YBSJKVJFNLILQW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1Cl)c1ccccc1cc2
Isomeric Smiles
c1(c(c2c(s1)ccc1c2cccc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2122488
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9670352
LogD (pH = 7.4)
0.78955114
Log P
4.2328143
Molar Refractivity
67.6934
Polarizability
28.253082
Polar Surface Area
37.3
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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