Molecule

ID:16932

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O₂S
Molecular Mass
221.66462
Exact Mass
221.00257519
Charge
0
InChI
InChI=1S/C6H8ClN3O2S/c1-12-3-5-9-10-6(13-5)8-4(11)2-7/h2-3H2,1H3,(H,8,10,11)
InChIKey
UWKDIFIAKMCRHR-UHFFFAOYSA-N
Canonic Smiles
COCc1nnc(s1)NC(=O)CCl
Isomeric Smiles
c1(sc(nn1)COC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.184988
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.1565307
LogD (pH = 7.4)
0.15586284
Log P
0.15653928
Molar Refractivity
51.3728
Polarizability
18.614807
Polar Surface Area
64.11
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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