Molecule

ID:30362

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₂S
Molecular Mass
258.72454
Exact Mass
258.02297628
Charge
0
InChI
InChI=1S/C10H11ClN2O2S/c11-4-7(14)13-10-8(9(12)15)5-2-1-3-6(5)16-10/h1-4H2,(H2,12,15)(H,13,14)
InChIKey
ALPHKUSWEDXBQI-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C(=O)N)CCC2
Isomeric Smiles
c1(c(c2c(s1)CCC2)C(=O)N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.189381
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3354948
LogD (pH = 7.4)
2.3348336
Log P
2.335503
Molar Refractivity
63.8376
Polarizability
23.342539
Polar Surface Area
72.19
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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