Molecule

ID:113427

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c1-8(2)7-13-10-6-4-3-5-9(10)12-11(13)17(14,15)16/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKey
HAXCIDOKZMLZAV-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c2ccccc2nc1S(=O)(=O)O)C
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(C)C)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-4.7293773
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.21554331
LogD (pH = 7.4)
0.21623236
Log P
-0.011861081
Molar Refractivity
63.7052
Polarizability
26.53548
Polar Surface Area
72.19
Rotatable Bonds
3
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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