Molecule

ID:2579

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)
InChIKey
TYNBFJJKZPTRKS-UHFFFAOYSA-N
Canonic Smiles
CN(c1cccc2c1cccc2S(=O)(=O)N)C
Isomeric Smiles
c1(cccc2c(cccc12)N(C)C)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.965948
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6217656
LogD (pH = 7.4)
1.6750154
Log P
1.6767972
Molar Refractivity
69.0947
Polarizability
27.928822
Polar Surface Area
63.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.92
LOG S
-3.07
Solubility (Water)
2.12e-01 g/l
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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