Molecule
ID:101599
General Information
Molecular Formula
C₁₂H₁₀N₄O₂S
Molecular Mass
274.2984
Exact Mass
274.05244658
Charge
0
InChI
InChI=1S/C12H10N4O2S/c1-2-18-12(17)9-10-13-11(19)7-5-3-4-6-8(7)16(10)15-14-9/h3-6H,2H2,1H3,(H,13,19)
InChIKey
GDDZTZMERREZGL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnn2c1nc(S)c1c2cccc1
Isomeric Smiles
c12n(nnc2C(=O)OCC)c2c(c(n1)S)cccc2
Calculated Properties
JChem
Acid pKa
7.484849
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5204692
LogD (pH = 7.4)
2.2772853
Log P
2.5247746
Molar Refractivity
83.1835
Polarizability
28.369665
Polar Surface Area
69.38
Rotatable Bonds
3
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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