Molecule

ID:85425

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂S
Molecular Mass
186.66188
Exact Mass
186.00184691
Charge
0
InChI
InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
YZUKKTCDYSIWKJ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccccc1Cl
Isomeric Smiles
N(c1c(cccc1)Cl)C(=S)N
Calculated Properties
JChem
Acid pKa
9.328656
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.3712637
LogD (pH = 7.4)
2.3664916
Log P
2.371325
Molar Refractivity
52.3934
Polarizability
19.745333
Polar Surface Area
38.05
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
No Data Available
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Molecule Details
References
Bioactivity
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