Molecule

ID:57904

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂S
Molecular Mass
228.31124
Exact Mass
228.09324876
Charge
0
InChI
InChI=1S/C10H16N2O2S/c1-2-3-8-12-15(13,14)10-6-4-9(11)5-7-10/h4-7,12H,2-3,8,11H2,1H3
InChIKey
XXRNQEBDIQPZRC-UHFFFAOYSA-N
Canonic Smiles
CCCCNS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(c1ccc(N)cc1)NCCCC
Calculated Properties
JChem
Acid pKa
10.937866
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2976207
LogD (pH = 7.4)
1.2978104
Log P
1.2979257
Molar Refractivity
61.6866
Polarizability
24.114408
Polar Surface Area
72.19
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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