Molecule

ID:26873

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂OS
Molecular Mass
254.73584
Exact Mass
254.02806166
Charge
0
InChI
InChI=1S/C11H11ClN2OS/c12-5-10(15)14-11-8(6-13)7-3-1-2-4-9(7)16-11/h1-5H2,(H,14,15)
InChIKey
XXINNDRXRUKLDT-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C#N)CCCC2
Isomeric Smiles
C1CCc2c(C1)c(c(s2)NC(=O)CCl)C#N
Calculated Properties
JChem
Acid pKa
10.229816
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.13552
LogD (pH = 7.4)
3.1349175
Log P
3.1355278
Molar Refractivity
65.0818
Polarizability
24.092815
Polar Surface Area
52.89
Rotatable Bonds
2
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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