Molecule

ID:53526

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
InChIKey
TYMRLRRVMHJFTF-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)CN)N
Calculated Properties
Provided by Enamine
CLogP
-0.74
H Donor
2
Polar Surface Area
86.18
Rotatable Bonds
2
JChem
Polar Surface Area
86.18
H Donor
2
H Acceptors
3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Log P
-0.52
LogD (pH = 5.5)
-3.22
LogD (pH = 7.4)
-1.96
Acid pKa
10.25
Molar Refractivity
46.69
Polarizability
18.92
LOG S
-0.98
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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