Molecule

ID:71668

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c1-2-3-8-13-10-7-5-4-6-9(10)12-11(13)17(14,15)16/h4-7H,2-3,8H2,1H3,(H,14,15,16)
InChIKey
YIAKIQVCJSSRCY-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c2ccccc2nc1S(=O)(=O)O
Isomeric Smiles
c1(S(=O)(=O)O)nc2c(n1CCCC)cccc2
Calculated Properties
JChem
Acid pKa
-4.7290187
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.29513612
LogD (pH = 7.4)
0.29582816
Log P
0.06772509
Molar Refractivity
63.8346
Polarizability
26.53549
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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