Molecule

ID:3144

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
InChIKey
UGLLZXSYRBMNOS-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1ccc2c(c1)CNCC2
Isomeric Smiles
c1cc(cc2c1CCNC2)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.367832
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.706423
LogD (pH = 7.4)
-1.0773777
Log P
0.004237117
Molar Refractivity
54.7735
Polarizability
21.854128
Polar Surface Area
72.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.15
LOG S
-2.01
Solubility (Water)
2.08e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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