Molecule
ID:14719
General Information
Molecular Formula
C₁₂H₁₂N₄O₂S
Molecular Mass
276.31428
Exact Mass
276.06809664
Charge
0
InChI
InChI=1S/C12H12N4O2S/c1-2-15-8-5-3-4-6-9(8)16-11(15)13-14-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKey
RAZCIDFHBWNBTF-UHFFFAOYSA-N
Canonic Smiles
CCn1c2nnc(n2c2c1cccc2)SCC(=O)O
Isomeric Smiles
c12n(c(nn2)SCC(=O)O)c2c(n1CC)cccc2
Calculated Properties
JChem
Acid pKa
3.9423234
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12725338
LogD (pH = 7.4)
-1.8147621
Log P
1.4403
Molar Refractivity
85.7899
Polarizability
28.494917
Polar Surface Area
72.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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