Molecule

ID:61879

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂S
Molecular Mass
257.69672
Exact Mass
257.00257519
Charge
0
InChI
InChI=1S/C9H8ClN3O2S/c1-2-15-8(14)5-3-4-6(10)12-9(11)13-7(4)16-5/h3H,2H2,1H3,(H2,11,12,13)
InChIKey
RVSQDXBPGDMBIQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1)c(Cl)nc(n2)N
Isomeric Smiles
c12c(cc(s2)C(=O)OCC)c(nc(n1)N)Cl
Calculated Properties
JChem
Acid pKa
15.707677
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4598548
LogD (pH = 7.4)
2.4600263
Log P
2.4600286
Molar Refractivity
63.0855
Polarizability
23.561712
Polar Surface Area
78.1
Rotatable Bonds
3
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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