Molecule

ID:91913

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClNO₂S
Molecular Mass
265.71542
Exact Mass
264.99642718
Charge
0
InChI
InChI=1S/C12H8ClNO2S/c13-11(15)9-6-17-12(14-9)8-1-2-10-7(5-8)3-4-16-10/h1-2,5-6H,3-4H2
InChIKey
FRELABMUDPYWKB-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1csc(n1)c1ccc2c(c1)CCO2
Isomeric Smiles
n1c(c2ccc3c(c2)CCO3)scc1C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1157868
LogD (pH = 7.4)
3.115789
Log P
3.115789
Molar Refractivity
76.8835
Polarizability
25.74233
Polar Surface Area
39.19
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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