Molecule

ID:90020

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃S
Molecular Mass
229.25624
Exact Mass
229.05211223
Charge
0
InChI
InChI=1S/C8H11N3O3S/c1-11(2)8(12)6-4-3-5-10-7(6)15(9,13)14/h3-5H,1-2H3,(H2,9,13,14)
InChIKey
WYFKZPLSYVJLRB-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1cccnc1S(=O)(=O)N)C
Isomeric Smiles
N(C(=O)c1cccnc1S(=O)(=O)N)(C)C
Calculated Properties
JChem
Acid pKa
8.272679
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.74659467
LogD (pH = 7.4)
-0.7939948
Log P
-0.7459459
Molar Refractivity
55.2443
Polarizability
21.357025
Polar Surface Area
93.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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