Molecule

ID:17747

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂OS
Molecular Mass
218.70374
Exact Mass
218.02806166
Charge
0
InChI
InChI=1S/C8H11ClN2OS/c1-3-6-5(2)13-8(10-6)11-7(12)4-9/h3-4H2,1-2H3,(H,10,11,12)
InChIKey
MSHQDDQHSXQNNX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nc(c(s1)C)CC
Isomeric Smiles
c1(nc(c(s1)C)CC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.697672
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5691044
LogD (pH = 7.4)
2.5689018
Log P
2.5691097
Molar Refractivity
54.6306
Polarizability
20.289461
Polar Surface Area
41.99
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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