Molecule

ID:41328

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₂S
Molecular Mass
296.77252
Exact Mass
296.03862635
Charge
0
InChI
InChI=1S/C13H13ClN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3
InChIKey
LEOJWIQSSCPWPS-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1C)SCC(=O)c1ccc(cc1)Cl
Isomeric Smiles
c1(n(c(cn1)CO)C)SCC(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.216329
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0073357
LogD (pH = 7.4)
2.0676658
Log P
2.0685034
Molar Refractivity
77.6892
Polarizability
29.65831
Polar Surface Area
55.12
Rotatable Bonds
5
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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