Molecule

ID:27074

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₂S
Molecular Mass
246.71384
Exact Mass
246.02297628
Charge
0
InChI
InChI=1S/C9H11ClN2O2S/c1-4-5(2)15-9(7(4)8(11)14)12-6(13)3-10/h3H2,1-2H3,(H2,11,14)(H,12,13)
InChIKey
GJBUPLMJCBBJCV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(c1C(=O)N)C)C
Isomeric Smiles
c1(c(c(c(s1)C)C)C(=O)N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.2026005
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3546522
LogD (pH = 7.4)
2.3540108
Log P
2.3546605
Molar Refractivity
61.1158
Polarizability
22.227694
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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