Molecule

ID:27356

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-2-7-3-5-8(6-4-7)13(11,12)10-9/h3-6,10H,2,9H2,1H3
InChIKey
HFFPBYCLXZTVRB-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)S(=O)(=O)NN
Isomeric Smiles
S(=O)(=O)(NN)c1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
10.227781
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2407943
LogD (pH = 7.4)
1.2453386
Log P
1.240791
Molar Refractivity
52.3422
Polarizability
20.645645
Polar Surface Area
72.19
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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