Molecule

ID:55463

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₂S
Molecular Mass
246.71384
Exact Mass
246.02297628
Charge
0
InChI
InChI=1S/C9H10N2O2S.ClH/c1-2-6(8(12)13)7-5-11-3-4-14-9(11)10-7;/h3-6H,2H2,1H3,(H,12,13);1H
InChIKey
WWJFGKQZIPUGOL-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cn2c(n1)scc2)C(=O)O.Cl
Isomeric Smiles
c1csc2n1cc(n2)C(C(=O)O)CC.Cl
Calculated Properties
JChem
Acid pKa
3.427303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5256684
LogD (pH = 7.4)
-1.1969599
Log P
1.1949078
Molar Refractivity
63.6235
Polarizability
19.931631
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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