Molecule

ID:86820

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₄OS
Molecular Mass
244.70126
Exact Mass
244.01855961
Charge
0
InChI
InChI=1S/C8H9ClN4OS/c1-10-8(15)13-12-7(14)5-2-3-6(9)11-4-5/h2-4H,1H3,(H,12,14)(H2,10,13,15)
InChIKey
OMAVPADQOQULCW-UHFFFAOYSA-N
Canonic Smiles
CNC(=S)NNC(=O)c1ccc(nc1)Cl
Isomeric Smiles
n1cc(ccc1Cl)C(=O)NNC(=S)NC
Calculated Properties
JChem
Acid pKa
12.678626
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.6209856
LogD (pH = 7.4)
0.62098414
Log P
0.6209863
Molar Refractivity
63.2758
Polarizability
23.643711
Polar Surface Area
66.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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