Molecule

ID:74374

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃S
Molecular Mass
266.31616
Exact Mass
266.07251332
Charge
0
InChI
InChI=1S/C12H14N2O3S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)
InChIKey
XCNDHKWVELDQPO-UHFFFAOYSA-N
Canonic Smiles
NCCNc1cccc2c1c(ccc2)S(=O)(=O)O
Isomeric Smiles
N(c1cccc2c1c(ccc2)S(=O)(=O)O)CCN
Calculated Properties
JChem
Acid pKa
-2.0227125
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.19022037
LogD (pH = 7.4)
-0.19260968
Log P
-0.1902225
Molar Refractivity
71.2743
Polarizability
28.750616
Polar Surface Area
92.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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