Molecule

ID:6399

General Information
Structure
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Molecular Formula
C₁₁H₁₃N₃O₃S
Molecular Mass
267.30422
Exact Mass
267.06776229
Charge
0
InChI
InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)
InChIKey
CYFLXLSBHQBMFT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)Nc1oc(c(n1)C)C
Isomeric Smiles
S(=O)(=O)(Nc1oc(c(n1)C)C)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
6.8086896
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.57054317
LogD (pH = 7.4)
0.058534656
Log P
0.58905804
Molar Refractivity
67.5145
Polarizability
25.918407
Polar Surface Area
98.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.04
LOG S
-3.0
Solubility (Water)
2.67e-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
No Data Available
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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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