Molecule

ID:27062

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂OS
Molecular Mass
228.69856
Exact Mass
228.0124116
Charge
0
InChI
InChI=1S/C9H9ClN2OS/c1-5-6(2)14-9(7(5)4-11)12-8(13)3-10/h3H2,1-2H3,(H,12,13)
InChIKey
FIXRIQLWMBHSRM-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(c1C#N)C)C
Isomeric Smiles
c1(c(c(c(s1)C)C)C#N)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.242814
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7101088
LogD (pH = 7.4)
2.7095242
Log P
2.7101164
Molar Refractivity
57.759
Polarizability
21.154245
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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