Molecule

ID:43707

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂OS
Molecular Mass
244.74102
Exact Mass
244.04371173
Charge
0
InChI
InChI=1S/C10H13ClN2OS/c1-15-9-4-2-8(3-5-9)13-10(14)12-7-6-11/h2-5H,6-7H2,1H3,(H2,12,13,14)
InChIKey
WUXUKJIIFCCPFH-UHFFFAOYSA-N
Canonic Smiles
ClCCNC(=O)Nc1ccc(cc1)SC
Isomeric Smiles
C(=O)(Nc1ccc(SC)cc1)NCCCl
Calculated Properties
JChem
Acid pKa
13.628294
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.3937936
LogD (pH = 7.4)
2.3937933
Log P
2.3937936
Molar Refractivity
66.5966
Polarizability
24.90366
Polar Surface Area
41.13
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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