Molecule

ID:26980

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂OS
Molecular Mass
214.67198
Exact Mass
213.99676153
Charge
0
InChI
InChI=1S/C8H7ClN2OS/c1-5-4-13-8-10-6(3-9)2-7(12)11(5)8/h2,4H,3H2,1H3
InChIKey
CTOHNLKENNHCNA-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(=O)n2c(n1)scc2C
Isomeric Smiles
c12n(c(=O)cc(n1)CCl)c(cs2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5990411
LogD (pH = 7.4)
1.5990411
Log P
1.5990411
Molar Refractivity
56.0482
Polarizability
20.42928
Polar Surface Area
32.67
Rotatable Bonds
1
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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