Molecule

ID:55455

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₂S
Molecular Mass
232.68726
Exact Mass
232.00732622
Charge
0
InChI
InChI=1S/C8H8N2O2S.ClH/c11-7(12)2-1-6-5-10-3-4-13-8(10)9-6;/h3-5H,1-2H2,(H,11,12);1H
InChIKey
UJNDEVZWVCCWCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cn2c(n1)scc2.Cl
Isomeric Smiles
c1sc2n(c1)cc(n2)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.526161
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5120047
LogD (pH = 7.4)
-2.2062628
Log P
0.006484991
Molar Refractivity
58.9972
Polarizability
18.111603
Polar Surface Area
54.6
Rotatable Bonds
3
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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