Molecule

ID:68462

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₂O₂S
Molecular Mass
222.69244
Exact Mass
222.02297628
Charge
0
InChI
InChI=1S/C7H10N2O2S.ClH/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5,8H2,(H2,9,10,11);1H
InChIKey
SIACJRVYIPXFKS-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)S(=O)(=O)N.Cl
Isomeric Smiles
c1(ccc(cc1)CN)S(=O)(=O)N.Cl
Calculated Properties
JChem
Acid pKa
10.268118
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.2564728
LogD (pH = 7.4)
-2.1509197
Log P
-0.54320914
Molar Refractivity
46.6893
Polarizability
18.980124
Polar Surface Area
86.18
Rotatable Bonds
2
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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