Molecule

ID:27151

General Information
Structure
Molecular Formula
C₁₁H₁₁ClN₂OS
Molecular Mass
254.73584
Exact Mass
254.02806166
Charge
0
InChI
InChI=1S/C11H11ClN2OS/c1-2-6-3-4-7-8(5-6)16-10(9(7)12)11(15)14-13/h3-5H,2,13H2,1H3,(H,14,15)
InChIKey
OVGOKWDEFIKZKA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sc2c(c1Cl)ccc(c2)CC
Isomeric Smiles
c1(sc2c(c1Cl)ccc(c2)CC)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.799443
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0973916
LogD (pH = 7.4)
3.0979013
Log P
3.0979095
Molar Refractivity
67.1917
Polarizability
26.28083
Polar Surface Area
55.12
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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