Molecule

ID:28586

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃S
Molecular Mass
256.32134
Exact Mass
256.08816338
Charge
0
InChI
InChI=1S/C11H16N2O3S/c1-16-11-5-4-9(8-10(11)12)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3
InChIKey
QXQAVWWMHBVRQZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)S(=O)(=O)N1CCCC1
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)OC)N)N1CCCC1
Calculated Properties
JChem
Acid pKa
19.96068
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4454657
LogD (pH = 7.4)
0.44582438
Log P
0.44582897
Molar Refractivity
66.7139
Polarizability
25.936165
Polar Surface Area
72.63
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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