Molecule

ID:1150

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₃S
Molecular Mass
294.32956
Exact Mass
294.07866133
Charge
0
InChI
InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)
InChIKey
SIBQAECNSSQUOD-UHFFFAOYSA-N
Canonic Smiles
CCn1ccc(nc1=O)NS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(Nc1nc(=O)n(CC)cc1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
10.5525875
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.054794375
LogD (pH = 7.4)
0.05472528
Log P
0.054998476
Molar Refractivity
75.488
Polarizability
28.825743
Polar Surface Area
104.86
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.51
LOG S
-2.8
Solubility (Water)
4.68e-01 g/l
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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