Molecule

ID:36928

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃S
Molecular Mass
253.27764
Exact Mass
253.05211223
Charge
0
InChI
InChI=1S/C10H11N3O3S/c11-6-5-10(14)13-7-8-1-3-9(4-2-8)17(12,15)16/h1-4H,5,7H2,(H,13,14)(H2,12,15,16)
InChIKey
HJAVMDRFYNCFKJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)N)CNC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.796801
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5261253
LogD (pH = 7.4)
-0.5410505
Log P
-0.52593106
Molar Refractivity
61.4565
Polarizability
24.106916
Polar Surface Area
113.05
Rotatable Bonds
4
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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