Molecule

ID:4346

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₃S
Molecular Mass
253.27764
Exact Mass
253.05211223
Charge
0
InChI
InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)
InChIKey
OTZLVSGSRPNRFT-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1NS(=O)(=O)O)c1ccccc1
Isomeric Smiles
Cn1nc(cc1NS(=O)(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
-1.8061922
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3592342
LogD (pH = 7.4)
-1.360944
Log P
-1.0494319
Molar Refractivity
72.9014
Polarizability
25.781998
Polar Surface Area
84.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.87
LOG S
-2.37
Solubility (Water)
1.08e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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