Molecule

ID:87142

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₂S
Molecular Mass
226.29536
Exact Mass
226.0775987
Charge
0
InChI
InChI=1S/C10H14N2O2S/c11-12(9-4-2-1-3-5-9)10-6-7-15(13,14)8-10/h1-5,10H,6-8,11H2
InChIKey
YCJGCXOUKCMHLE-UHFFFAOYSA-N
Canonic Smiles
NN(C1CCS(=O)(=O)C1)c1ccccc1
Isomeric Smiles
S1(=O)(=O)CC(N(c2ccccc2)N)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.027532598
LogD (pH = 7.4)
0.18937956
Log P
0.1918882
Molar Refractivity
70.121
Polarizability
23.711731
Polar Surface Area
63.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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