Molecule

ID:458

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₂S₂
Molecular Mass
270.3313
Exact Mass
270.02451758
Charge
0
InChI
InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)
InChIKey
VACCAVUAMIDAGB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C
Isomeric Smiles
S(=O)(=O)(Nc1sc(nn1)C)c1ccc(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.72
LogD (pH = 5.5)
-0.45
Log P
0.21
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
4.61
Polar Surface Area
97.97
Polarizability
25.33
Molar Refractivity
66.84
LOG S
-2.82
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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