Molecule

ID:52071

General Information
Structure
Molecular Formula
C₈H₉ClN₂S
Molecular Mass
200.68846
Exact Mass
200.01749698
Charge
0
InChI
InChI=1S/C8H9ClN2S/c1-5-6(9)3-2-4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
InChIKey
AHBGQCBZPGOVQK-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC(=S)N)cccc1Cl
Isomeric Smiles
N(C(=S)N)c1c(c(ccc1)Cl)C
Calculated Properties
JChem
Acid pKa
9.342248
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.884687
LogD (pH = 7.4)
2.880061
Log P
2.8847463
Molar Refractivity
57.4346
Polarizability
21.497644
Polar Surface Area
38.05
Rotatable Bonds
1
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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