Molecule

ID:41327

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₄OS₂
Molecular Mass
276.76626
Exact Mass
275.99063061
Charge
0
InChI
InChI=1S/C8H9ClN4OS2/c1-13-5(3-14)2-10-8(13)15-4-6-7(9)16-12-11-6/h2,14H,3-4H2,1H3
InChIKey
XGUJCLNKMGNGSO-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1C)SCc1nnsc1Cl
Isomeric Smiles
c1(n(c(cn1)CO)C)SCc1c(snn1)Cl
Calculated Properties
JChem
Acid pKa
14.423227
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3342144
LogD (pH = 7.4)
1.3960985
Log P
1.3969598
Molar Refractivity
65.3358
Polarizability
24.928806
Polar Surface Area
63.83
Rotatable Bonds
4
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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