Molecule

ID:6384

General Information
Structure
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
InChIKey
FXNSVEQMUYPYJS-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
c1(ccc(cc1)CCN)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.498841
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.010683
LogD (pH = 7.4)
-2.2332172
Log P
-0.3067431
Molar Refractivity
51.4443
Polarizability
20.742992
Polar Surface Area
86.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.06
LOG S
-1.97
Solubility (Water)
2.13e+00 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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