Molecule

ID:113832

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂S
Molecular Mass
198.67258
Exact Mass
198.00184691
Charge
0
InChI
InChI=1S/C8H7ClN2S/c1-4-2-3-5(9)7-6(4)11-8(10)12-7/h2-3H,1H3,(H2,10,11)
InChIKey
KZDLRPCFYGSRNU-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c(C)ccc2Cl
Isomeric Smiles
c12c(nc(s1)N)c(ccc2Cl)C
Calculated Properties
JChem
Acid pKa
16.908007
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0400538
LogD (pH = 7.4)
3.085646
Log P
3.086262
Molar Refractivity
51.1484
Polarizability
20.397444
Polar Surface Area
38.91
Rotatable Bonds
0
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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