Molecule

ID:60842

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S
Molecular Mass
278.32686
Exact Mass
278.07251332
Charge
0
InChI
InChI=1S/C13H14N2O3S/c16-13-8-12(10-4-2-1-3-5-10)14-15(13)11-6-7-19(17,18)9-11/h1-5,8,11,16H,6-7,9H2
InChIKey
VVPPDGYDMCUCPQ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nn1C1CCS(=O)(=O)C1)c1ccccc1
Isomeric Smiles
n1(nc(cc1O)c1ccccc1)C1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
6.8066096
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9792295
LogD (pH = 7.4)
0.33296204
Log P
0.9999909
Molar Refractivity
81.5108
Polarizability
29.50005
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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